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We extend a nuclear ab initio framework based on chiral two- and three-nucleon interactions to investigate shape coexistence and the degradation of the $N=20$ magic number in both even-even and odd-even neutron-rich nuclei. The quantum-number projected generator coordinate method, combined with the in-medium similarity renormalization group (IMSRG), is employed to compute their low-lying states. This approach successfully reproduces the coexistence of weakly and strongly deformed states at comparable energies, providing a natural explanation for the emergence of the $N=20$ island of inversion through the IMSRG evolution of the chiral Hamiltonian. The results highlight the essential roles of both dynamic and static collective correlations in reproducing the ordering of nuclear states with distinct shapes. This work represents a significant advance in the application of ab initio methods to the intricate phenomenon of shape coexistence in medium-mass nuclei., Comment: 7 pages with 3 figures and 1 table

The study of nuclei at finite temperature is of immense interest for many areas of nuclear astrophysics and nuclear-reaction science. A variety of ab initio methods are now available for computing the properties of nuclei from interactions rooted in Quantum Chromodynamics, but applications have largely been limited to zero temperature. In the present work, we extend one such method, the In-Medium Similarity Renormalization Group (IMSRG), to finite temperature. Using an exactly-solvable schematic model that captures essential features of nuclear interactions, we show that the FT-IMSRG can accurately determine the energetics of nuclei at finite temperature, and we explore the accuracy of the FT-IMSRG in different parameter regimes, e.g., strong and weak pairing. In anticipation of FT-IMSRG applications for finite nuclei and infinite matter, we discuss differences arising from the choice of working with the canonical and the grand canonical ensembles. In future work, we will apply the FT-IMSRG with realistic nuclear interactions to compute nuclear structure and reaction properties at finite temperature, which are important ingredients for understanding nucleosynthesis in stellar environments, or modeling reactions of hot compound nuclei., Comment: 14 pages, 11 figures

We report a study of the low-lying states of deformed $^{21}$Ne within the framework of quantum-number projected generator coordinate method (PGCM), starting from a chiral two-nucleon-plus-three-nucleon (NN+3N) interaction. The wave functions of states are constructed as a linear combination of a set of axially-deformed Hartree-Fock-Bogliubov (HFB) wave functions with different quadrupole deformations. These HFB wave functions are projected onto different angular momenta and the correct neutron and proton numbers for $^{21}$Ne. The results of calculations based on the effective Hamiltonians derived by normal-ordering the 3N interaction with respect to three different reference states, including the quantum-number projected HFB wave functions for $^{20}$Ne, $^{22}$Ne, and an ensemble of them with equal weights, are compared. This study serves as a key step towards ab initio calculations of odd-mass deformed nuclei with the in-medium GCM., Comment: 22page, 8 figures, an invited contribution to the special issue of Symmetry journal: "Restoration of Broken Symmetries in the Nuclear Many-Body Problem", edited by Prof. Javid Sheikh and Prof. Peter Ring

The observation of neutrinoless double-beta ($0\nu\beta\beta$) decay would offer proof of lepton number violation, demonstrating that neutrinos are Majorana particles, while also helping us understand why there is more matter than antimatter in the Universe. If the decay is driven by the exchange of the three known light neutrinos, a discovery would, in addition, link the observed decay rate to the neutrino mass scale through a theoretical quantity known as the nuclear matrix element (NME). Accurate values of the NMEs for all nuclei considered for use in $0\nu\beta\beta$ experiments are therefore crucial for designing and interpreting those experiments. Here, we report the first comprehensive ab initio uncertainty quantification of the $0\nu\beta\beta$-decay NME, in the key nucleus $^{76}$Ge. Our method employs nuclear strong and weak interactions derived within chiral effective field theory and recently developed many-body emulators. Our result, with a conservative treatment of uncertainty, is an NME of $2.60^{+1.28}_{-1.36}$, which, together with the best-existing half-life sensitivity and phase-space factor, sets an upper limit for effective neutrino mass of $187^{+205}_{-62}$ meV. The result is important for designing next-generation germanium detectors aiming to cover the entire inverted hierarchy region of neutrino masses., Comment: 7 pages, 1 table, and 2 figures

This whitepaper presents the research priorities decided on by attendees of the 2022 Town Meeting for Fundamental Symmetries, Neutrons and Neutrinos, which took place December 13-15, 2022 in Chapel Hill, NC, as part of the Nuclear Science Advisory Committee (NSAC) 2023 Long Range Planning process. A total of 275 scientists registered for the meeting. The whitepaper makes a number of explicit recommendations and justifies them in detail.

The nuclear equation of state (EOS) is at the center of numerous theoretical and experimental efforts in nuclear physics. With advances in microscopic theories for nuclear interactions, the availability of experiments probing nuclear matter under conditions not reached before, endeavors to develop sophisticated and reliable transport simulations to interpret these experiments, and the advent of multi-messenger astronomy, the next decade will bring new opportunities for determining the nuclear matter EOS, elucidating its dependence on density, temperature, and isospin asymmetry. Among controlled terrestrial experiments, collisions of heavy nuclei at intermediate beam energies (from a few tens of MeV/nucleon to about 25 GeV/nucleon in the fixed-target frame) probe the widest ranges of baryon density and temperature, enabling studies of nuclear matter from a few tenths to about 5 times the nuclear saturation density and for temperatures from a few to well above a hundred MeV, respectively. Collisions of neutron-rich isotopes further bring the opportunity to probe effects due to the isospin asymmetry. However, capitalizing on the enormous scientific effort aimed at uncovering the dense nuclear matter EOS, both at RHIC and at FRIB as well as at other international facilities, depends on the continued development of state-of-the-art hadronic transport simulations. This white paper highlights the essential role that heavy-ion collision experiments and hadronic transport simulations play in understanding strong interactions in dense nuclear matter, with an emphasis on how these efforts can be used together with microscopic approaches and neutron star studies to uncover the nuclear EOS., Comment: White paper prepared for the 2023 Long Range Plan. v3: Updated version as published in Progress in Particle and Nuclear Physics. Note: the published version does not include the executive summary; in the updated arXiv version, the executive summary is included as an appendix. v4: Corrected list of authors

This white paper was submitted to the 2022 Fundamental Symmetries, Neutrons, and Neutrinos (FSNN) Town Hall Meeting in preparation for the next NSAC Long Range Plan. We advocate to support current and future theoretical and experimental searches for physics beyond the Standard Model using nuclear $\beta$ decay., Comment: 12 pages, 2 figures, White paper submitted to the 2022 Fundamental Symmetries, Neutrons, and Neutrinos (FSNN) Town Hall Meeting at the University of North Carolina Chapel Hill

This White Paper, prepared for the Fundamental Symmetries, Neutrons, and Neutrinos Town Meeting related to the 2023 Nuclear Physics Long Range Plan, makes the case for double beta decay as a critical component of the future nuclear physics program. The major experimental collaborations and many theorists have endorsed this white paper., Comment: white paper submitted for the Fundamental Symmetries, Neutrons, and Neutrinos Town Meeting in support of the US Nuclear Physics Long Range Planning Process

The generator coordinate method (GCM) is an important tool of choice for modeling large-amplitude collective motion in atomic nuclei. The computational complexity of the GCM increases rapidly with the number of collective coordinates. It imposes a strong restriction on the applicability of the method. In this work, we propose a subspace-reduction algorithm that employs optimal statistical ML models as surrogates for exact quantum-number projection calculations for norm and Hamiltonian kernels. The model space of the original GCM is reduced to a subspace relevant for nuclear low energy spectra and the NME of ground state to ground state $0\nu\beta\beta$ decay based on the orthogonality condition (OC) and the energy-transition-orthogonality procedure (ENTROP), respectively. For simplicity, the polynomial ridge regression (RR) algorithm is used to learn the norm and Hamiltonian kernels of axially deformed configurations. The efficiency and accuracy of this algorithm are illustrated for 76Ge and 76Se by comparing results obtained using the optimal RR models to direct GCM calculations. The low-lying energy spectra of $^{76}$Ge and $^{76}$Se, as well as the $0\nu\beta\beta$-decay NME between their ground states, are computed. The results show that the performance of the GCM+OC/ENTROP+RR is more robust than that of the GCM+RR alone, and the former can reproduce the results of the original GCM calculation accurately with a significantly reduced computational cost., Comment: 15 pages with 19 figures

In this work, we explore modewise Johnson-Lindenstrauss embeddings (JLEs) as a tool to reduce the computational cost and memory requirements of nuclear many-body methods. JLEs are randomized projections of high-dimensional data tensors onto low-dimensional subspaces that preserve key structural features. Such embeddings allow for the oblivious and incremental compression of large tensors, e.g., the nuclear Hamiltonian, into significantly smaller random sketches that still allow for the accurate calculation of ground-state energies and other observables. Their oblivious character makes it possible to compress a tensor without knowing in advance exactly what observables one might want to approximate at a later time. This opens the door for the use of tensors that are much too large to store in memory, e.g., complete two-plus three-nucleon Hamiltonians in large, symmetry-unrestricted bases. Such compressed Hamiltonians can be stored and used later on with relative ease. As a first step, we analyze the JLE's impact on the second-order Many-Body Perturbation Theory (MBPT) corrections for nuclear ground-state observables. Numerical experiments for a wide range of closed-shell nuclei, model spaces and state-of-the-art nuclear interactions demonstrate the validity and potential of the proposed approach: We can compress nuclear Hamiltonians hundred- to thousand-fold while only incurring mean relative errors of 1\% or less in ground-state observables. Importantly, we show that JLEs capture the relevant physical information contained in the highly structured Hamiltonian tensor despite their random characteristics. In addition to the significant storage savings, the achieved compressions imply multiple order-of magnitude reductions in computational effort when the compressed Hamiltonians are used in higher-order MBPT or nonperturbative many-body methods., Comment: 23 pages, 14 figures

This is the report for the topical group Theory of Neutrino Physics (TF11/NF08) for Snowmass 2021. This report summarizes the progress in the field of theoretical neutrino physics in the past decade, the current status of the field, and the prospects for the upcoming decade., Comment: 26 pages, 5 figures

Recently, ab initio techniques have been successfully connected to the traditional valence-space shell model. In doing so, they can either explicitly provide ab initio shell-model effective Hamiltonians or constrain the construction of empirical ones. In the present work, the possibility to follow a similar path for the nuclear energy density functional (EDF) method is analyzed. For this connection to be actualized, two theoretical techniques are instrumental: the recently proposed ab initio PGCM-PT many-body formalism and the MR-IMSRG pre-processing of the nuclear Hamiltonian. Based on both formal arguments and numerical results, possible new lines of research are briefly discussed, namely to compute ab initio EDF effective Hamiltonians at low computational cost, to constrain empirical ones or to produce them directly via an effective field theory that remains to be invented., Comment: 20 pages, 7 figures

High intensity THz lasers allow for the coherent excitation of individual phonon modes. The ultrafast control of emergent magnetism by means of phonons opens up new tuning mechanisms for functional materials. While theoretically predicted phonon magnetic moments are tiny, recent experiments hint towards a significant magnetization in various materials. To explain these phenomena, we derive a coupling mechanism between the phonon angular momentum and the electron spin. This coupling introduces the transient level-splitting of spin-up and spin-down channels and a resulting magnetization. We estimate this magnetization on the example of the lowest infrared active mode in the perovskite KTaO$_3$. Our results show an electronic magnetic moment of $\approx 10^{-1}$ $\mu_B$ per unit cell, depending on the doping level and electron temperature., Comment: 6 pages, 5 figures

We present the results of a National Science Foundation (NSF) Project Scoping Workshop, the purpose of which was to assess the current status of calculations for the nuclear matrix elements governing neutrinoless double-beta decay and determine if more work on them is required. After reviewing important recent progress in the application of effective field theory, lattice quantum chromodynamics, and ab initio nuclear-structure theory to double-beta decay, we discuss the state of the art in nuclear-physics uncertainty quantification and then construct a road map for work in all these areas to fully complement the increasingly sensitive experiments in operation and under development. The road map contains specific projects in theoretical and computational physics as well as an uncertainty-quantification plan that employs Bayesian Model Mixing and an analysis of correlations between double-beta-decay rates and other observables. The goal of this program is a set of accurate and precise matrix elements, in all nuclei of interest to experimentalists, delivered together with carefully assessed uncertainties. Such calculations will allow crisp conclusions from the observation or non-observation of neutrinoless double-beta decay, no matter what new physics is at play., Comment: This Project Scoping Workshop report is focused on the US context for the theory of neutrinloess double beta decay. Its authors plan to produce a journal article that addresses similar issues, but is more inclusive as regards non-US efforts on this problem. We would be happy to receive further input that will help us refine our text before it is submitted to the journal

We use chiral interactions and several {\em ab initio} methods to compute the nuclear matrix elements (NMEs) for ground-state to ground-state double Gamow-Teller transitions in a range of isotopes, and explore the correlation of these NMEs with those for neutrinoless double beta decay produced by the exchange of a light Majorana neutrino. When all the NMEs of both isospin-conserving and isospin-changing transitions from the {\em ab initio} calculations are considered, the correlation is strong. For the experimentally relevant isospin-changing transitions by themselves, however, the correlation is weaker and may not be helpful for reducing the uncertainty in the NMEs for neutrinoless double-beta decay., Comment: 16 pages with 19 figures, Phys. Rev. C (in press)

The observation of neutrino oscillations and hence non-zero neutrino masses provided a milestone in the search for physics beyond the Standard Model. But even though we now know that neutrinos are massive, the nature of neutrino masses, i.e., whether they are Dirac or Majorana, remains an open question. A smoking-gun signature of Majorana neutrinos is the observation of neutrinoless double-beta decay, a process that violates the lepton-number conservation of the Standard Model. This white paper focuses on the theoretical aspects of the neutrinoless double-beta decay program and lays out a roadmap for future developments. The roadmap is a multi-scale path starting from high-energy models of neutrinoless double-beta decay all the way to the low-energy nuclear many-body problem that needs to be solved to supplement measurements of the decay rate. The path goes through a systematic effective-field-theory description of the underlying processes at various scales and needs to be supplemented by lattice quantum chromodynamics input. The white paper also discusses the interplay between neutrinoless double-beta decay, experiments at the Large Hadron Collider and results from astrophysics and cosmology in probing simplified models of lepton-number violation at the TeV scale, and the generation of the matter-antimatter asymmetry via leptogenesis. This white paper is prepared for the topical groups TF11 (Theory of Neutrino Physics), TF05 (Lattice Gauge Theory), RF04 (Baryon and Lepton Number Violating Processes), NF03 (Beyond the Standard Model) and NF05 (Neutrino Properties) within the Theory Frontier, Rare Processes and Precision Frontier, and Neutrino Physics Frontier of the U.S. Community Study on the Future of Particle Physics (Snowmass 2021)., Comment: Contribution to Snowmass 2021

This is a collection of perspective pieces contributed by the participants of the Institute of Nuclear Theory's Program on Nuclear Physics for Precision Nuclear Physics which was held virtually from April 19 to May 7, 2021. The collection represents the reflections of a vibrant and engaged community of researchers on the status of theoretical research in low-energy nuclear physics, the challenges ahead, and new ideas and strategies to make progress in nuclear structure and reaction physics, effective field theory, lattice QCD, quantum information, and quantum computing. The contributed pieces solely reflect the perspectives of the respective authors and do not represent the viewpoints of the Institute for Nuclear theory or the organizers of the program., Comment: Perspective pieces of the virtual INT program 21-1b "Nuclear Forces for Precision Nuclear Physics", 107 pages

In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and reaching high accuracy eventually requires the inclusion of dynamical correlations on top of the PGCM. In this context, the present work discusses the first realistic results of a novel multi-reference perturbation theory (PGCM-PT) that can do so within a symmetry-conserving scheme for both ground and low-lying excited states. First, proof-of-principle calculations in a small ($e_{\mathrm{max}}=4$) model space demonstrate that exact binding energies of closed- (\nucl{O}{16}) and open-shell (\nucl{O}{18}, \nucl{Ne}{20}) nuclei are reproduced within $0.5-1.5\%$ at second order, i.e. through PGCM-PT(2). Moreover, profiting from the pre-processing of the Hamiltonian via multi-reference in-medium similarity renormalization group transformations, PGCM-PT(2) can reach converged values within smaller model spaces than with an unevolved Hamiltonian. Doing so, dynamical correlations captured by PGCM-PT(2) are shown to bring essential corrections to low-lying excitation energies that become too dilated at leading order, i.e., at the strict PGCM level. The present work is laying the foundations for a better understanding of the optimal way to grasp static and dynamical correlations in a consistent fashion, with the aim of accurately describing ground and excited states of complex nuclei via ab initio many-body methods.

The interaction of swift, free-space electrons with confined optical near fields has recently sparked much interest. It enables a new type of photon-induced near-field electron microscopy, mapping local optical near fields around nanoparticles with exquisite spatial and spectral resolution and lies at the heart of quantum state manipulation and attosecond pulse shaping of free electrons. The corresponding interaction of optical near fields with slow electrons has achieved much less attention, even though the lower electron velocity may enhance electron-near-field coupling for small nanoparticles. A first-principle theoretical study of such interactions has been reported very recently [N. Talebi, Phys. Rev. Lett. 125, 080401 (2020)]. Building up on this work, we investigate, both analytically and numerically, the inelastic scattering of slow electrons by near fields of small nanostructures. For weak fields, this results in distinct angular diffraction patterns that represent, to first order, the Fourier transform of the transverse variation of the scalar near-field potential along the direction perpendicular to the electron propagation. For stronger fields, scattering by the near-field component along the electron trajectory results in a break-up of the energy spectrum into multiple photon orders. Their angular diffraction patterns are given by integer powers of the Fourier transform of the transverse potential variation and are shifting in phase with photon order. Our analytical model offers an efficient approach for studying the effects of electron kinetic energy, near field shape and strength on the diffraction and thus may facilitate the experimental observation of these phenomena by, e.g., ultrafast low-energy point-projection microscopy or related techniques. This could provide simultaneous access to different vectorial components of the optical near fields of small nanoparticles., Comment: 17 pages, 4 figures

One of the main challenges for ab initio nuclear many-body theory is the growth of computational and storage costs as calculations are extended to heavy, exotic, and structurally complex nuclei. Here, we investigate the factorization of nuclear interactions as a means to address this issue. We perform Singular Value Decompositions of nucleon-nucleon interactions in partial wave representation and study the dependence of the singular value spectrum on interaction characteristics like regularization scheme and resolution scales. We develop and implement the Similarity Renormalization Group (SRG) evolution of the factorized interaction, and demonstrate that this SVD-SRG approach accurately preserves two-nucleon observables. We find that low-resolution interactions allow the truncation of the SVD at low rank, and that a small number of relevant components is sufficient to capture the nuclear interaction and perform an accurate SRG evolution, while the Coulomb interaction requires special consideration. The rank is uniform across all partial waves, and almost independent of the basis choice in the tested cases. This suggests an interpretation of the relevant singular components as mere representations of a small set of abstract operators that can describe the interaction and its SRG flow. Following the traditional workflow for nuclear interactions, we discuss how the transformation between the center-of-mass and laboratory frames creates redundant copies of the partial wave components when implemented in matrix representation, and we discuss strategies for mitigation. Finally, we test the low-rank approximation to the SRG-evolved interactions in many-body calculations using the In-Medium SRG. By including nuclear radii in our analysis, we verify that the implementation of the SRG using the singular vectors of the interaction does not spoil the evolution of other observables., Comment: 16 pages, 16 figures. Comments are welcome!

Starting from chiral nuclear interactions, we evaluate the contribution of the leading-order contact transition operator to the nuclear matrix element (NME) of neutrinoless double-beta decay, assuming a light Majorana neutrino-exchange mechanism. The corresponding low-energy constant (LEC) is determined by fitting the transition amplitude of the $nn\to ppe^-e^-$ process to a recently proposed synthetic datum. We examine the dependence of the amplitude on similarity renormalization group (SRG) scale and chiral expansion order of the nuclear interaction, finding that both dependences can be compensated to a large extent by readjusting the LEC. We evaluate the contribution of both the leading-order contact operator and standard long-range operator to the neutrinoless double-beta decays in the light nuclei $^{6,8}$He and the candidate nucleus $^{48}$Ca. Our results provide the first clear demonstration that the contact term enhances the NME by 43(7)% in $^{48}$Ca, where the uncertainty is propagated from the synthetic datum., Comment: 6 pages, 3 figures

Tunneling atomic force microscopy (TUNA) was used at ambient conditions to measure the current-voltage ($I$-$V$) characteristics at clean surfaces of highly oriented graphite samples with Bernal and rhombohedral stacking orders. The characteristic curves measured on Bernal-stacked graphite surfaces can be understood with an ordinary self-consistent semiconductor modeling and quantum mechanical tunneling current derivations. We show that the absence of a voltage region without measurable current in the $I$-$V$ spectra is not a proof of the lack of an energy band gap. It can be induced by a surface band bending due to a finite contact potential between tip and sample surface. Taking this into account in the model, we succeed to obtain a quantitative agreement between simulated and measured tunnel spectra for band gaps $(12 \ldots 37)$\,meV, in agreement to those extracted from the exponential temperature decrease of the longitudinal resistance measured in graphite samples with Bernal stacking order. In contrast, the surface of relatively thick graphite samples with rhombohedral stacking reveals the existence of a maximum in the first derivative $dI/dV$, a behavior compatible with the existence of a flat band. The characteristics of this maximum are comparable to those obtained at low temperatures with similar techniques., Comment: 12 pages, 10 figures

The goal of the present paper is twofold. First, a novel expansion many-body method applicable to superfluid open-shell nuclei, the so-called Bogoliubov in-medium similarity renormalization group (BIMSRG) theory, is formulated. This generalization of standard single-reference IMSRG theory for closed-shell systems parallels the recent extensions of coupled cluster, self-consistent Green's function or many-body perturbation theory. Within the realm of IMSRG theories, BIMSRG provides an interesting alternative to the already existing multi-reference IMSRG (MR-IMSRG) method applicable to open-shell nuclei. The algebraic equations for low-order approximations, i.e., BIMSRG(1) and BIMSRG(2), can be derived manually without much difficulty. However, such a methodology becomes already impractical and error prone for the derivation of the BIMSRG(3) equations, which are eventually needed to reach high accuracy. Based on a diagrammatic formulation of BIMSRG theory, the second objective of the present paper is thus to describe the third version (v3.0.0) of the ADG code that automatically (1) generates all valid BIMSRG(n) diagrams and (2) evaluates their algebraic expressions in a matter of seconds. This is achieved in such a way that equations can easily be retrieved for both the flow equation and the Magnus expansion formulations of BIMSRG. Expanding on this work, the first future objective is to numerically implement BIMSRG(2) (eventually BIMSRG(3)) equations and perform ab initio calculations of mid-mass open-shell nuclei., Comment: 17 pages, 6 figures, 1 table, source code available at https://github.com/adgproject/adg

The strong interactions among nucleons have an approximate spin-isospin exchange symmetry that arises from the properties of quantum chromodynamics in the limit of many colors, $N_c$. However this large-$N_c$ symmetry is well hidden and reveals itself only when averaging over intrinsic spin orientations. Furthermore, the symmetry is obscured unless the momentum resolution scale is close to an optimal scale that we call $\Lambda_{{\rm large-}N_c}$. We show that the large-$N_c$ derivation requires a momentum resolution scale of $\Lambda_{{\rm large-}N_c} \sim 500$ MeV. We derive a set of spin-isospin exchange sum rules and discuss implications for the spectrum of $^{30}$P and applications to nuclear forces, nuclear structure calculations, and three-nucleon interactions., Comment: 5 pages (main) + 3 pages (supplemental materials), 1 figure (main) + 4 figures (supplemental materials), final version to appear in Phys. Rev. Lett

We report ab initio benchmark calculations of nuclear matrix elements (NMEs) for neutrinoless double-beta ($0\nu\beta\beta$) decays in light nuclei with mass number ranging from $A=6$ to $A=22$. We use the transition operator derived from light-Majorana neutrino exchange and evaluate the NME with three different methods: two variants of in-medium similarity renormalization group (IMSRG) and importance-truncated no-core shell model (IT-NCSM). The same two-plus-three-nucleon interaction from chiral effective field theory is employed, and both isospin-conserving ($\Delta T=0$) and isospin-changing ($\Delta T=2$) transitions are studied. We compare our resulting ground-state energies and NMEs to those of recent ab initio no-core shell model and coupled-cluster calculations, also with the same inputs. We show that the NMEs of $\Delta T=0$ transitions are in good agreement among all calculations, at the level of 10%. For $\Delta T=2$, relative deviations are more significant in some nuclei. The comparison with the exact IT-NCSM result allows us to analyze these cases in detail, and indicates the next steps towards improving the IMSRG-based approaches. The present study clearly demonstrates the power of consistent cross-checks that are made possible by ab initio methodology. This capability is crucial for providing meaningful many-body uncertainties in the NMEs for the $0\nu\beta\beta$ decays in heavier candidate nuclei, where quasi-exact benchmarks are not available., Comment: 16 pages with 15 figures, PRC in press

Over the last decade, new developments in Similarity Renormalization Group techniques and nuclear many-body methods have dramatically increased the capabilities of ab initio nuclear structure and reaction theory. Ground and excited-state properties can be computed up to the tin region, and from the proton to the presumptive neutron drip lines, providing unprecedented opportunities to confront two- plus three-nucleon interactions from chiral Effective Field Theory with experimental data. In this contribution, I will give a broad survey of the current status of nuclear many-body approaches, and I will use selected results to discuss both achievements and open issues that need to be addressed in the coming decade., Comment: 39 pages + references (58 pages total), 15 figures, to be published in Frontiers in Physics as a contribution to the Research Topic "The Future of Nuclear Structure: Challenges and Opportunities in the Microscopic Description of Nuclei"

This white paper reports on the discussions of the 2018 Facility for Rare Isotope Beams Theory Alliance (FRIB-TA) topical program "From bound states to the continuum: Connecting bound state calculations with scattering and reaction theory". One of the biggest and most important frontiers in nuclear theory today is to construct better and stronger bridges between bound state calculations and calculations in the continuum, especially scattering and reaction theory, as well as teasing out the influence of the continuum on states near threshold. This is particularly challenging as many-body structure calculations typically use a bound state basis, while reaction calculations more commonly utilize few-body continuum approaches. The many-body bound state and few-body continuum methods use different language and emphasize different properties. To build better foundations for these bridges, we present an overview of several bound state and continuum methods and, where possible, point to current and possible future connections., Comment: 48 pages, 23 figures; paper from the FRIB Theory Alliance Workshop on "From Bound States to the Continuum", June 11-22, 2018

We compute nuclear matrix elements of neutrinoless double-beta decay mediated by light Majorana-neutrino exchange in the A = 6 system. The goal is to benchmark two many-body approaches, the No-Core Shell Model and the Multi-Reference In-Medium Similarity Renormalization Group. We use the SRG-evolved chiral N3LO-EM500 potential for the nuclear interaction, and make the approximation that isospin is conserved. We compare the results of the two approaches as a function of the cutoff on the many-body basis space. Although differences are seen in the predicted nuclear radii, the ground-state energies and neutrinoless double-beta decay matrix elements produced by the two approaches show significant agreement. We discuss the implications for calculations in heavier nuclei., Comment: 12 pages, 3 figures, 2 tables

Working with Hamiltonians from chiral effective field theory, we develop a novel framework for describing arbitrary deformed medium-mass nuclei by combining the in-medium similarity renormalization group with the generator coordinate method. The approach leverages the ability of the first method to capture dynamic correlations and the second to include collective correlations without violating symmetries. We use our scheme to compute the matrix element that governs the neutrinoless double beta decay of $^{48}$Ca to $^{48}$Ti, and find it to have the value $0.61$, near or below the predictions of most phenomenological methods. The result opens the door to ab initio calculations of the matrix elements for the decay of heavier nuclei such as $^{76}$Ge, $^{130}$Te, and $^{136}$Xe., Comment: 6 pages, 4 figures and 1 table. supplementary material included. version to be published

The nuclear shell model has been perhaps the most important conceptual and computational paradigm for the understanding of the structure of atomic nuclei. While the shell model has been predominantly used in a phenomenological context, there have been efforts stretching back over a half century to derive shell model parameters based on a realistic interaction between nucleons. More recently, several ab initio many-body methods---in particular many-body perturbation theory, the no-core shell model, the in-medium similarity renormalization group, and coupled cluster theory---have developed the capability to provide effective shell model Hamiltonians. We provide an update on the status of these methods and investigate the connections between them and potential strengths and weaknesses, with a particular focus on the in-medium similarity renormalization group approach. Three-body forces are demonstrated to be an important ingredient in understanding the modifications needed in phenomenological treatments. We then review some applications of these methods to comparisons with recent experimental measurements, and conclude with some remaining challenges in ab initio shell model theory.

We present a Density Functional Theory (DFT) based study of the structural and magnetic properties of the (001) surface of the semiconducting oxide ZnFe2O4 (spinel structure). The calculations were performed using the DFT based ab initio plane wave and pseudopotential method as implemented in the Quantum Espresso code. The all electron Full-potential linearized-augmented-plane-wave method (FP-LAPW) was also employed to check the accuracy of plane wave method. In both calculations the DFT+U methodology was employed and different (001) surface terminations of ZnFe2O4 were studied: We find that the surface terminated in Zn is the stable one. For all the (001) surface terminations our calculations predict that the Zn-Fe cationic inversion (antisites), which are defects in bulk ZnFe2O4, becomes stable and an integral part of the surface. Also, a ferrimagnetic behavior is predicted for the case of antisites in the superficial layer. Our results for different properties of the surface of ZnFe2O4 are compared with those obtained in bulk samples and those reported in the literature.

Here we present a novel approach to control magnetic interactions in atomic-scale nanowires. Our ab initio calculations demonstrate the possibility to tune magnetic properties of Fe nanowires formed on vicinal Cu surfaces. Both intrawire and interwire magnetic exchange parameters are extracted from DFT calculations. This study suggests that the effective interwire magnetic exchange parameters exhibit Ruderman--Kittel--Kasuya--Yosida-like (RKKY) oscillations as a function of Fe interwire separation. The choice of vicinal Cu surface offers possibilities for controlling the magnetic coupling. Furthermore, an anisotropic Heisenberg model was used in Monte Carlo simulations to examine the stability of these magnetic configurations at finite temperature. The predicted critical temperatures of the Fe nanowires on Cu(422) and Cu(533) surfaces are well-above room temperature.

We studied for the first time the magnetic phase diagram of the rare-earth manganites series Gd$_{1-x}$Ca$_{x}$MnO$_{3}$ (GCMO) over the full concentration range based on density functional theory. GCMO has been shown to form solid solutions. We take into account this disordered character by adapting special quasi random structures at different concentration steps. The magnetic phase diagram is mainly described by means of the magnetic exchange interactions between the Mn sites and Monte Carlo simulations were performed to estimate the corresponding transition temperatures. They agree very well with recent experiments. The hole doped region $x<0.5$ shows a strong ferromagnetic ground state, which competes with A-type antiferromagnetism at higher Ca concentrations $x>0.6$., Comment: Submitted to PRB

We use a reference state based on symmetry-restored states from deformed mean-field or generator-coordinate-method (GCM) calculations in conjunction with the in-medium similarity-renormalization group (IMSRG) to compute spectra and matrix elements for neutrinoless double-beta ($0\nu\beta\beta$) decay. Because the decay involves ground states from two nuclei, we use evolved operators from the IMSRG in one nucleus in a subsequent GCM calculation in the other. We benchmark the resulting IMSRG+GCM method against complete shell-model diagonalization for both the energies of low-lying states in $^{48}$Ca and $^{48}$Ti and the $0\nu\beta\beta$ matrix element for the decay of $^{48}$Ca, all in a single valence shell. Our approach produces better spectra than either the IMSRG with a spherical-mean-field reference or GCM calculations with unevolved operators. For the $0\nu\beta\beta$ matrix element the improvement is slight, but we expect more significant effects in full ab-initio calculations., Comment: 12 pages, 5 figures, 1 tables

We present the Mathematica group theory package GTPack providing about 200 additional modules to the standard Mathematica language. The content ranges from basic group theory and representation theory to more applied methods like crystal field theory, tight-binding and plane-wave approaches capable for symmetry based studies in the fields of solid-state physics and photonics. GTPack is freely available via http://GTPack.org. The package is designed to be easily accessible by providing a complete Mathematica-style documentation, an optional input validation and an error strategy. We illustrate the basic framework of the package and show basic examples to present the functionality. Furthermore, we give a complete list of the implemented commands including references for algorithms within the supplementary material., Comment: 24 pages, 9 figures, 13 tables

A novel Rayleigh-Schr\"odinger many-body perturbation theory (MBPT) approach is introduced by making use of a particle-number-breaking Bogoliubov reference state to tackle (near-)degenerate open-shell fermionic systems. By choosing a reference state that solves the Hartree-Fock-Bogoliubov variational problem, the approach reduces to the well-tested M{\o}ller-Plesset, i.e., Hartree-Fock based, MBPT when applied to closed-shell systems. Due to its algorithmic simplicity, the newly developed framework provides a computationally simple yet accurate alternative to state-of-the-art non-perturbative many-body approaches. At the price of working in the quasi-particle basis associated with a single-particle basis of sufficient size, the computational scaling of the method is independent of the particle number. This paper presents the first realistic applications of the method ranging from the oxygen to the nickel isotopic chains on the basis of a modern nuclear Hamiltonian derived from chiral effective field theory., Comment: 6 pages, 3 figures

Efforts to describe nuclear structure and dynamics from first principles have advanced significantly in recent years. Exact methods for light nuclei are now able to include continuum degrees of freedom and treat structure and reactions on the same footing, and multiple approximate, computationally efficient many-body methods have been developed that can be routinely applied for medium-mass nuclei. This has made it possible to confront modern nuclear interactions from Chiral Effective Field Theory, that are rooted in Quantum Chromodynamics with a wealth of experimental data. Here, we discuss one of these efficient new many-body methods, the In-Medium Similarity Renormalization Group (IMSRG), and its applications in modern nuclear structure theory. The IMSRG evolves the nuclear many-body Hamiltonian in second-quantized form through continuous unitary transformations that can be implemented with polynomial computational effort. Through suitably chosen generators, we drive the matrix representation of the Hamiltonian in configuration space to specific shapes, e.g., to implement a decoupling of low- and high-energy scales, or to extract energy eigenvalues for a given nucleus. We present selected results from Multireference IMSRG (MR-IMSRG) calculations of open-shell nuclei, as well as proof-of-principle applications for intrinsically deformed medium-mass nuclei. We discuss the successes and prospects of merging the (MR-)IMSRG with many-body methods ranging from Configuration Interaction to the Density Matrix Renormalization Group, with the goal of achieving an efficient simultaneous description of dynamic and static correlations in atomic nuclei., Comment: Invited contribution presented by H. H. at the 19th International Conference on Recent Progress in Many-Body Theories, June 25-30, 2017, APCTP, Pohang, Korea. Extended version: 30 pages, 14 figures

Since oxide materials like Sr$_2$FeMoO$_6$ are usually applied as thin films, we studied the effect of biaxial strain, resulting from the substrate, on the electronic and magnetic properties and, in particular, on the formation energy of point defects. From our first-principles calculations, we determined that the probability of forming point defects - like vacancies or substitutions - in Sr$_2$FeMoO$_6$ could be adjusted by choosing a proper substrate. For example, the amount of anti-site disorder can be reduced with compressive strain in order to obtain purer Sr$_2$FeMoO$_6$ as needed for spintronic applications, while the formation of oxygen vacancies is more likely for tensile strain, which improves the functionality of Sr$_2$FeMoO$_6$ as a basis material of solid oxide fuel cells. In addition, we were also be able to include the oxygen partial pressure in our study by using its thermodynamic connection with the chemical potential. Strontium vacancies become for example more likely than oxygen vacancies at a pressure of 1$\,$bar. Hence, this degree of freedom might offer in general another potential method for defect engineering in oxides besides, e.g., experimental growth conditions like temperature or gas pressure., Comment: submitted to Physical Review Materials

Watching the motion of electrons on their natural nanometre length- and femtosecond time scales is a fundamental goal and an open challenge of contemporary ultrafast science. Optical techniques and electron microscopy currently mostly provide either ultrahigh temporal or spatial resolution, yet, microscopy techniques with combined space-time resolution need further development. Here we create an ultrafast electron source by plasmon nanofocusing on a sharp gold taper and implement this source in an ultrafast point-projection electron microscope. This source is used, in an optical pump - electron probe experiment, to study ultrafast photoemission from a nanometer-sized plasmonic antenna. We show that the real space motion of the photoemitted electrons and residual holes in the metal is probed with 20-nm spatial resolution and 25-fs time resolution. This is a step forward towards time-resolved microscopy of electronic motion in nanostructures.

A precision mass investigation of the neutron-rich titanium isotopes $^{51-55}$Ti was performed at TRIUMF's Ion Trap for Atomic and Nuclear science (TITAN). The range of the measurements covers the $N=32$ shell closure and the overall uncertainties of the $^{52-55}$Ti mass values were significantly reduced. Our results confirm the existence of a weak shell effect at $N=32$, establishing the abrupt onset of this shell closure. Our data were compared with state-of-the-art \textit{ab-initio} shell model calculations which, despite very successfully describing where the $N=32$ shell gap is strong, overpredict its strength and extent in titanium and heavier isotones. These measurements also represent the first scientific results of TITAN using the newly commissioned Multiple-Reflection Time-of-Flight Mass Spectrometer (MR-TOF-MS), substantiated by independent measurements from TITAN's Penning trap mass spectrometer.

Background: Odd-odd nuclei, around doubly closed shells, have been extensively used to study proton-neutron interactions. However, the evolution of these interactions as a function of the binding energy, ultimately when nuclei become unbound, is poorly known. The $^{26}$F nucleus, composed of a deeply bound $\pi0d\_{5/2}$ proton and an unbound $\nu0d\_{3/2}$ neutron on top of an $^{24}$O core, is particularly adapted for this purpose. The coupling of this proton and neutron results in a $J^{\pi} = 1^{+}\_1 - 4^{+}\_1$ multiplet, whose energies must be determined to study the influence of the proximity of the continuum on the corresponding proton-neutron interaction. The $J^{\pi} = 1^{+}\_1, 2^{+}\_1,4^{+}\_1$ bound states have been determined, and only a clear identification of the $J^{\pi} =3^{+}\_1$ is missing.Purpose: We wish to complete the study of the $J^{\pi} = 1^{+}\_1 - 4^{+}\_1$ multiplet in $^{26}$F, by studying the energy and width of the $J^{\pi} =3^{+}\_1$ unbound state. The method was firstly validated by the study of unbound states in $^{25}$F, for which resonances were already observed in a previous experiment.Method: Radioactive beams of $^{26}$Ne and $^{27}$Ne, produced at about $440A$\,MeV by the FRagment Separator at the GSI facility, were used to populate unbound states in $^{25}$F and $^{26}$F via one-proton knockout reactions on a CH$\_2$ target, located at the object focal point of the R$^3$B/LAND setup. The detection of emitted $\gamma$-rays and neutrons, added to the reconstruction of the momentum vector of the $A-1$ nuclei, allowed the determination of the energy of three unbound states in $^{25}$F and two in $^{26}$F. Results: Based on its width and decay properties, the first unbound state in $^{25}$F is proposed to be a $J^{\pi} = 1/2^-$ arising from a $p\_{1/2}$ proton-hole state. In $^{26}$F, the first resonance at 323(33)~keV is proposed to be the $J^{\pi} =3^{+}\_1$ member of the $J^{\pi} = 1^{+}\_1 - 4^{+}\_1$ multiplet. Energies of observed states in $^{25,26}$F have been compared to calculations using the independent-particle shell model, a phenomenological shell-model, and the ab initio valence-space in-medium similarity renormalization group method.Conclusions: The deduced effective proton-neutron interaction is weakened by about 30-40\% in comparison to the models, pointing to the need of implementing the role of the continuum in theoretical descriptions, or to a wrong determination of the atomic mass of $^{26}$F., Comment: 14 pages, 7 figures, 3 tables, submitted to PRC

We present the formalism for consistently transforming transition operators within the in-medium similarity renormalization group framework. We implement the operator transformation in both the equations-of-motion and valence-space variants, and present first results for electromagnetic transitions and moments in medium-mass nuclei using consistently-evolved operators, including the induced two-body parts. These results are compared to experimental values, and--where possible--the results of no-core shell model calculations using the same input chiral interaction. We find good agreement between the equations-of-motion and valence space approaches. Magnetic dipole observables are generally in reasonable agreement with experiment, while the more collective electric quadrupole and octupole observables are significantly underpredicted, often by over an order of magnitude, indicating missing physics at the present level of truncation., Comment: 19 pages, 13 figures, 3 tables