Search

We explore different ways of incorporating accurate trial wave functions into free projection auxiliary-field quantum Monte Carlo (fp-AFQMC). States employed include coupled-cluster singles and doubles, multi-Slater, and symmetry-projected mean-field wave functions. We adapt a recently proposed fast multi-Slater local energy evaluation algorithm for fp-AFQMC, making the use of long expansions from selected configuration interaction methods feasible. We demonstrate how these wave functions serve to mitigate the sign problem and accelerate convergence in quantum chemical problems, allowing the application of fp-AFQMC to systems of substantial sizes. Our calculations on the widely studied model Cu2O22+ system show that many previously reported isomerization energies differ substantially from the near-exact fp-AFQMC value.

A conjecture is made that the weight space for 4D, $\cal N$-extended supersymmetrical representations is embedded within the permutahedra associated with permutation groups ${\mathbb{S}}{}_{d}$. Adinkras and Coxeter Groups associated with minimal representations of 4D, $\cal N$ = 1 supersymmetry provide evidence supporting this conjecture. It is shown the appearance of the mathematics of 4D, $\cal N$ = 1 minimal off-shell supersymmetry representations is equivalent to solving a four color problem on the truncated octahedron. This observation suggest an entirely new way to approach the off-shell SUSY auxiliary field problem based on IT algorithms probing the properties of ${\mathbb{S}}{}_{d}$., LaTeX twice, 39 pages, 14 figures, 28 tables (v2 added one table and associated content, v3 note added in proof comment)

The spin susceptibility in pure neutron matter is computed from auxiliary field diffusion Monte Carlo calculations over a wide range of densities. The calculations are performed for different spin asymmetries, while using twist-averaged boundary conditions to reduce finite-size effects. The employed nuclear interactions include both the phenomenological Argonne AV8$^\prime$+UIX potential and local interactions that are derived from chiral effective field theory up to next-to-next-to-leading order., 15 pages, 10 figures

We present a new methodology for polymer self-consistent field theory (SCFT) that has spectral accuracy in the contour dimension while retaining linear scaling of computational effort with system size. In contrast, traditional linear-scaling algorithms only have polynomial order accuracy. The improved accuracy allows for faster simulations and lower memory costs compared to traditional algorithms. The new spectral methods are enabled by converting from an auxiliary field representation to a recently developed “polymer coherent states” framework.

We analyze the interaction of antineutrinos with water particle in electrochemical detectors. We postulate that some biological products generate a scalar auxiliary field B0 which breaks low-energy antineutrinos into boson vb and fermion v f particles. Low-energy anti neutrinos are suggested to interact with water molecules and produce output currents. We examine the output current of neutrino interactions in the electrochemical apparatus with chemical-reaction equations and half-cell model under postulated influence of weak interaction. The environmental neutrino is analysed. The output currents are treated to be generated by hydrogen ion and oxygen with the half-cell model with inclusion of weak interaction effect on hydrooxide ion recombination.

We discuss the construction of a nuclear Energy Density Functional (EDF) from ab initio calculations, and we advocate the need of a methodical approach that is free from ad hoc assumptions. The equations of state (EoS) of symmetric nuclear and pure neutron matter are computed using the chiral NNLO$_{\rm sat}$ and the phenomenological AV4$^\prime$+UIX$_{c}$ Hamiltonians as inputs in the Self-consistent Green's Function (SCGF) and Auxiliary Field Diffusion Monte Carlo (AFDMC) methods, respectively. We propose a convenient parametrization of the EoS as a function of the Fermi momentum and fit it on the SCGF and AFDMC calculations. We apply the ab initio-based EDF to carry out an analysis of the binding energies and charge radii of different nuclei in the local density approximation. The NNLO$_{\rm sat}$-based EDF produces encouraging results, whereas the AV4$^\prime$+UIX$_{c}$-based one is farther from experiment. Possible explanations of these different behaviors are suggested, and the importance of gradient and spin-orbit terms is analyzed. Our work paves the way for a practical and systematic way to merge ab initio nuclear theory and DFT, while at the same time it sheds light on some of the critical aspects of this procedure., Comment: 14 pages, 6 figures

Resolving the heavy fermion band in the conduction electron momentum resolved spectral function of the Kondo lattice model is challenging since, in the weak coupling limit, its spectral weight is exponentially small. In this article we consider a composite fermion operator, consisting of a conduction electron dressed by spin fluctuations that shares the same quantum numbers as the electron operator. Using approximation free auxiliary field quantum Monte Carlo simulations we show that for the SU(2) spin-symmetric model on the square lattice at half filling, the composite fermion acts as a magnifying glass for the heavy fermion band. In comparison to the conduction electron residue that scales as $e^{-W/J_k}$ with $W$ the bandwidth and $J_k$ the Kondo coupling, the residue of the composite fermion tracks $J_k$. This result holds down to $J_k/W = 0.05$, and confirms the point of view that magnetic ordering, present below $J_k/W = 0.18$, does not destroy the heavy quasiparticle. We furthermore investigate the spectral function of the composite fermion in the ground state and at finite temperatures, for SU($N$) generalizations of the Kondo lattice model, as well as for ferromagnetic Kondo couplings, and compare our results to analytical calculations in the limit of high temperatures, large-$N$, large-$S$, and large $J_k$. Based on these calculations, we conjecture that the composite fermion operator provides a unique tool to study the destruction of the heavy fermion quasiparticle in Kondo breakdown transitions. The relation of our results to scanning tunneling spectroscopy and photoemission experiments is discussed., 16 pages, 14 figures, typos corrected

We consider fermions on a honeycomb lattice supplemented by a spin invariant interaction that dynamically generates a quantum spin Hall insulator. This lattice model provides an instance of Gross-Neveu Heisenberg criticality, as realized for example by the Hubbard model on the honeycomb lattice. Using auxiliary field quantum Monte Carlo simulations we show that we can compute with unprecedented precision susceptibilities of the order parameter. In O(N) Gross-Neveu transitions, the anomalous dimension of the bosonic mode grows as a function of N such that in the large-N limit it is of particular importance to consider susceptibilities rather than equal time correlations so as to minimize contributions from the background. For the N=3 case, we obtain $1/\nu=1.11(4)$, $\eta_{\phi}=0.80(9)$, and $\eta_{\psi}=0.29(2)$ for respectively the correlation length exponent, bosonic and fermionic anomalous dimensions., Comment: 11 pages,13 figures

We explore the extended Koopmans' theorem (EKT) within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method. The EKT allows for the direct calculation of electron addition and removal spectral functions using reduced density matrices of the N-particle system and avoids the need for analytic continuation. The lowest level of EKT with AFQMC, called EKT1-AFQMC, is benchmarked using atoms, small molecules, 14-electron and 54-electron uniform electron gas supercells, and a minimal unit cell model of diamond at the Γ-point. Via comparison with numerically exact results (when possible) and coupled-cluster methods, we find that EKT1-AFQMC can reproduce the qualitative features of spectral functions for Koopmans-like charge excitations with errors in peak locations of less than 0.25 eV in a finite basis. We also note the numerical difficulties that arise in the EKT1-AFQMC eigenvalue problem, especially when back-propagated quantities are very noisy. We show how a systematic higher-order EKT approach can correct errors in EKT1-based theories with respect to the satellite region of the spectral function. Our work will be of use for the study of low-energy charge excitations and spectral functions in correlated molecules and solids where AFQMC can be reliably performed for both energy and back propagation.

The usage of Monte Carlo neutrino event generators ($\mathrm{MC}\ensuremath{\nu}\mathrm{EG}\mathrm{s}$) is a norm within the high-energy $\ensuremath{\nu}$ scattering community. The relevance of quasielastic (QE) energy regimes to $\ensuremath{\nu}$ oscillation experiments implies that accurate calculations of $\ensuremath{\nu}A$ cross sections in this regime will be a key contributor to reducing the systematic uncertainties affecting the extraction of oscillation parameters. In spite of this, many $\mathrm{MC}\ensuremath{\nu}\mathrm{EG}\mathrm{s}$ utilize highly phenomenological, parametrized models of QE scattering cross sections. Moreover, a culture of validation of $\mathrm{MC}\ensuremath{\nu}\mathrm{EG}$s against prolific electron ($e$) scattering data has been historically lacking. In this work, we implement new $eA$ cross sections obtained from nuclear ab initio approaches in GENIE, the primary $\mathrm{MC}\ensuremath{\nu}\mathrm{EG}$ utilized by the FNAL community. In particular, we utilize results from quantum MC methods which solve the many-body nuclear problem in the short-time approximation (STA), allowing consistent retention of two-nucleon dynamics which are crucial to explain available nuclear electromagnetic (electroweak) data over a wide range of energy and momentum transfers. This new implementation in GENIE is fully tested against the world QE electromagnetic data, finding agreement with available data below $\ensuremath{\sim}2\text{ }\text{ }\mathrm{GeV}$ of beam energy with the aid of a scaling function formalism. The STA is currently limited to study $A\ensuremath{\le}12$ nuclei, however, its semi-inclusive multibody identity components are exportable to other many-body computational techniques such as auxiliary field diffusion MC which can reach $A\ensuremath{\le}40$ systems while continuing to realize the factorization contained within the STA's multinucleon dynamics. Together, these developments promise to make future experiments such as DUNE more accurate in their assessment of $\mathrm{MC}\ensuremath{\nu}\mathrm{EG}$ systematics, $\ensuremath{\nu}$ properties, and potentially empower the discovery of physics beyond the Standard Model.