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Euclid Consortium: N. Hamaus et al., Euclid is poised to survey galaxies across a cosmological volume of unprecedented size, providing observations of more than a billion objects distributed over a third of the full sky. Approximately 20 million of these galaxies will have their spectroscopy available, allowing us to map the three-dimensional large-scale structure of the Universe in great detail. This paper investigates prospects for the detection of cosmic voids therein and the unique benefit they provide for cosmological studies. In particular, we study the imprints of dynamic (redshift-space) and geometric (Alcock–Paczynski) distortions of average void shapes and their constraining power on the growth of structure and cosmological distance ratios. To this end, we made use of the Flagship mock catalog, a state-of-the-art simulation of the data expected to be observed with Euclid. We arranged the data into four adjacent redshift bins, each of which contains about 11 000 voids and we estimated the stacked void-galaxy cross-correlation function in every bin. Fitting a linear-theory model to the data, we obtained constraints on f/b and DMH, where f is the linear growth rate of density fluctuations, b the galaxy bias, DM the comoving angular diameter distance, and H the Hubble rate. In addition, we marginalized over two nuisance parameters included in our model to account for unknown systematic effects in the analysis. With this approach, Euclid will be able to reach a relative precision of about 4% on measurements of f/b and 0.5% on DMH in each redshift bin. Better modeling or calibration of the nuisance parameters may further increase this precision to 1% and 0.4%, respectively. Our results show that the exploitation of cosmic voids in Euclid will provide competitive constraints on cosmology even as a stand-alone probe. For example, the equation-of-state parameter, w, for dark energy will be measured with a precision of about 10%, consistent with previous more approximate forecasts., NH, GP and JW are supported by the Excellence Cluster ORIGINS, which is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy – EXC-2094 – 390783311. MA, MCC and SE are supported by the eBOSS ANR grant (under contract ANR-16-CE31-0021) of the French National Research Agency, the OCEVU LABEX (Grant No. ANR-11-LABX-0060) and the A*MIDEX project (Grant No. ANR-11-IDEX-0001-02) funded by the Investissements d’Avenir French government program, and by CNES, the French National Space Agency. AP is supported by NASA ROSES grant 12-EUCLID12-0004, and NASA grant 15-WFIRST15-0008 to the Nancy Grace Roman Space Telescope Science Investigation Team “Cosmology with the High Latitude Survey”. GL is supported by the ANR BIG4 project, grant ANR-16-CE23-0002 of the French Agence Nationale de la Recherche. PN is funded by the Centre National d’Etudes Spatiales (CNES). We acknowledge use of the Python libraries NumPy (Harris et al. 2020), SciPy (Virtanen et al. 2020), Matplotlib (Hunter 2007), Astropy (Astropy Collaboration 2013, 2018), emcee (Foreman-Mackey et al. 2019), GetDist (Lewis 2019), healpy (Górski et al. 2005; Zonca et al. 2019), and PyAbel (Hickstein et al. 2019). This work has made use of CosmoHub (Carretero et al. 2017; Tallada et al. 2020). CosmoHub has been developed by the Port d’Informació Científica (PIC), maintained through a collaboration of the Institut de Física d’Altes Energies (IFAE) and the Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT) and the Institute of Space Sciences (CSIC & IEEC), and was partially funded by the “Plan Estatal de Investigación Científica y Técnica y de Innovación” program of the Spanish government. The Euclid Consortium acknowledges the European Space Agency and a number of agencies and institutes that have supported the development of Euclid, in particular the Academy of Finland, the Agenzia Spaziale Italiana, the Belgian Science Policy, the Canadian Euclid Consortium, the Centre National d’Etudes Spatiales, the Deutsches Zentrum für Luft- und Raumfahrt, the Danish Space Research Institute, the Fundação para a Ciência e a Tecnologia, the Ministerio de Economia y Competitividad, the National Aeronautics and Space Administration, the Netherlandse Onderzoekschool Voor Astronomie, the Norwegian Space Agency, the Romanian Space Agency, the State Secretariat for Education, Research and Innovation (SERI) at the Swiss Space Office (SSO), and the United Kingdom Space Agency.

We develop a classical Monte Carlo algorithm based on a quasi-classical approximation for a pseudospin S=1 Hamiltonian in real space to construct a phase diagram of a model cuprate with a high Tc. A model description takes into account both local and nonlocal correlations, Heisenberg spin-exchange interaction, correlated single-particle, and two-particle transport. We formulate a state selection algorithm for a given parameterization of the wave function in order to ensure a uniform distribution of states in the phase space. The simulation results show a qualitative agreement with the experimental phase diagrams., Comment: 9 pages, 3 figures

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials)., This work was supported by the European Research Council (Grant No. ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter” (AIM), Grupos Consolidados (IT1249-19), and SFB925. The Flatiron Institute is a division of the Simons Foundation. X.A., A.W., and A.C. acknowledge that part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract No. DE-AC52-07A27344. J.J.-S. gratefully acknowledges the funding from the European Union Horizon 2020 Research and Innovation Program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. J.F. acknowledges financial support from the Deutsche Forschungsgemeinschaft (DFG Forschungsstipendium FL 997/1-1). D.A.S. acknowledges University of California, Merced start-up funding.

We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces, in both static and dynamic settings. It is straightforward to install/use and highly competitive with state-of-the-art planewave codes, demonstrating comparable performance on a small number of processors and increasing advantages as the number of processors grows. Notably, SPARC brings solution times down to a few seconds for systems with $\mathcal{O}(100-500)$ atoms on large-scale parallel computers, outperforming planewave counterparts by an order of magnitude and more., Comment: 17 pages, 3 figures

In this thesis colloidal dispersions were quantitatively studied by means of both light and electron microscopy. These colloidal particles, typically with a size somewhere between 1 and 1000 nm, have proven to be a good model system for physical phenomena in condensed matter physics, such as crystallization and the glass transition. As the colloidal particles are much larger than single atoms or molecules, they are also much slower, making it possible to study the phenomena in detail. Moreover, the larger size of the particles allows to characterize them with microscopy. We developed a method to effectively arrest colloidal dispersions for 3D study using light microscopy. We show that this method is applicable to a wide variety of colloidal dispersions. In addition, this method can also be used to preserve structures induced by an external field, such as an electric field, which would otherwise collapse when the external field is removed. This enables the development of new exciting materials. We also demonstrate that with the arrest method the nucleation of crystals of colloids can be studied in great detail. While previous microscopy studies were limited in their sample size, we show that we can now study volumes containing up to one hundred times more particles. In addition, we studied spherical assemblies of mixtures of binary colloids which form one of the Laves phases in bulk. We found that depending on the number ratio between the large and small colloids, the spherical geometry of the assembly plays no role, or surprisingly, leads to the formation of an icosahedral quasicrystal.

In this thesis colloidal dispersions were quantitatively studied by means of both light and electron microscopy. These colloidal particles, typically with a size somewhere between 1 and 1000 nm, have proven to be a good model system for physical phenomena in condensed matter physics, such as crystallization and the glass transition. As the colloidal particles are much larger than single atoms or molecules, they are also much slower, making it possible to study the phenomena in detail. Moreover, the larger size of the particles allows to characterize them with microscopy. We developed a method to effectively arrest colloidal dispersions for 3D study using light microscopy. We show that this method is applicable to a wide variety of colloidal dispersions. In addition, this method can also be used to preserve structures induced by an external field, such as an electric field, which would otherwise collapse when the external field is removed. This enables the development of new exciting materials. We also demonstrate that with the arrest method the nucleation of crystals of colloids can be studied in great detail. While previous microscopy studies were limited in their sample size, we show that we can now study volumes containing up to one hundred times more particles. In addition, we studied spherical assemblies of mixtures of binary colloids which form one of the Laves phases in bulk. We found that depending on the number ratio between the large and small colloids, the spherical geometry of the assembly plays no role, or surprisingly, leads to the formation of an icosahedral quasicrystal.

International audience; We present a scattering theoretic approach to the calculation of the cross-section of (e,2e) impact spectroscopy where all the electrons involved are treated within the real space multiple scattering framework. This approach is particularly suited to the reflection geometry at low kinetic energies, with the ejection of a core-level electron. In this case, we expect (e,2e) spectroscopy can be turned into an extremely sensitive surface structure probe. © 2018, Springer International Publishing AG, part of Springer Nature.

The theory of maximum probability domains (MPDs) is formulated for the Hubbard model in terms of projection operators and generating functions for both exact eigenstates as well as Slater determinants. A fast MPD analysis procedure is proposed, which is subsequently used to analyse numerical results for the Hubbard model. It is shown that the essential physics behind the considered Hubbard models can be exposed using MPDs. Furthermore, the MPDs appear to be in line with what is expected from Valence Bond (VB) Theory-based knowledge.

We provide a successful approach towards the solution of the longstanding problem of the large overestimation of the static polarizability of conjugated oligomers obtained using the local density approximation within density-functional theory. The local approximation is unable to describe the highly nonlocal exchange and correlation effects found in these quasi-one-dimensional systems. Time-dependent current-density-functional theory enables us to describe ultranonlocal exchange-correlation effects within a local current description. Recently a brief account was given of the application of the Vignale-Kohn current-functional [G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996)] to the axial polarizability of oligomer chains [M. van Faassen, P. L. de Boeij, R. van Leeuwen, J. A. Berger, and J. G. Snijders, Phys. Rev. Lett. 88, 186401 (2002)]. With the exception of the model hydrogen chain, our results were in excellent agreement with best available wavefunction methods. In the present work we further outline the underlying theory and describe how the Vignale-Kohn functional was implemented. We elaborate on earlier results and present new results for the oligomers of polyethylene, polysilane, polysilene, polymethineimine, and polybutatriene. The adiabatic local density approximation gave good results for polyethylene, which were slightly modified by the Vignale-Kohn functional. In all other cases the Vignale-Kohn functional gave large improvements upon the adiabatic local density approximation. The Vignale-Kohn results were in agreement with best available data from wave function methods. We further analyze the hydrogen chain model for different bond length alternations. In all these cases the Vignale-Kohn correction upon the adiabatic local density approximation was too small. Arguments are given that further improvements of the functional are needed. (C) 2003 American Institute of Physics.

Frequency modulation atomic force microscopy (AFM) allows the chemical structure of planar molecules to be determined with atomic resolution. Typically, these measurements are carried out in constant-height mode using carbon monoxide (CO) terminated tips. Such tips exhibit considerable flexibility, i.e., the CO molecule can bend laterally due to the tip-sample interaction. Using epitaxial graphene as a model system, we demonstrate experimentally that the apparent atomic positions measured by AFM depend on the sample corrugation. Using molecular mechanics simulations, we explain these observations by the interplay of the CO bending and the nonlinear background signal arising from the neighboring atoms. These effects depend nontrivially on the tip-sample distance and limit the achievable accuracy on the bond length determination based on AFM experiments.

The electronic and magnetic properties of bulk Cr tips for scanning tunneling microscopy have been investigated by means of density functional theory (DFT) calculations and scanning tunneling spectroscopy (STS) measurements. Spin-resolved densities of states (DOS) were calculated for model tips, i.e., Cr adatoms and clusters on ideal Cr surfaces. STS measurements on Au(111) and Si(111)-7×7 have been interpreted by modeling the tunneling process in a Wentzel-Kramers-Brillouin approximation in order to ascertain the role of tip DOS features. Calculated spin-resolved electronic properties of Cr tips have been used to revisit spin-polarized (SP) STS measurements from the literature. The agreement between experimental findings and DFT calculations confirms the relevance of the knowledge of tip electronic properties and of an appropriate model for the tunneling process in the interpretation of STS and SP-STS data.

[EN] We show that hard spheres confined between two parallel hard plates pack denser with periodic adaptive prismatic structures which are composed of alternating prisms of spheres. The internal structure of the prisms adapts to the slit height which results in close packings for a range of plate separations, just above the distance where three intersecting square layers fit exactly between the plates. The adaptive prism phases are also observed in real-space experiments on confined sterically stabilized colloids and in Monte Carlo simulations at finite pressure. © 2012 American Physical Society., We thank Elvira Bonet, Moises Garin, and Kevin Mutch for helpful discussions. This work was partially supported by the DFG within the SFB TR6 (Project D1), and by the Spanish CICyT Projects FIS2009-07812 and PROMETEO/2010/043. F. R.-M. acknowledges the support from the EU Marie Curie Project APPCOPTOR-275150 (FP7-PEOPLE-2010-IEF).

We study the dependence of galaxy clustering on luminosity and stellar mass at redshifts z ~ [0.2-1] using the first zCOSMOS 10K sample. We measure the redshift-space correlation functions xi(rp,pi) and its projection wp(rp) for sub-samples covering different luminosity, mass and redshift ranges. We quantify in detail the observational selection biases and we check our covariance and error estimate techniques using ensembles of semi-analytic mock catalogues. We finally compare our measurements to the cosmological model predictions from the mock surveys. At odds with other measurements, we find a weak dependence of galaxy clustering on luminosity in all redshift bins explored. A mild dependence on stellar mass is instead observed. At z~0.7, wp(rp) shows strong excess power on large scales. We interpret this as produced by large-scale structure dominating the survey volume and extending preferentially in direction perpendicular to the line-of-sight. We do not see any significant evolution with redshift of the amplitude of clustering for bright and/or massive galaxies. The clustering measured in the zCOSMOS data at 0.5=10 is only marginally consistent with predictions from the mock surveys. On scales larger than ~2 h^-1 Mpc, the observed clustering amplitude is compatible only with ~1% of the mocks. Thus, if the power spectrum of matter is LCDM with standard normalization and the bias has no unnatural scale-dependence, this result indicates that COSMOS has picked up a particularly rare, ~2-3 sigma positive fluctuation in a volume of ~10^6 h^-1 Mpc^3. These findings underline the need for larger surveys of the z~1 Universe to appropriately characterize the level of structure at this epoch., Comment: 18 pages, 21 figures, accepted for publication in Astronomy and Astrophysics

In this paper a new approach of complex rays in an inhomogeneous medium is presented. Complex rays are complex solutions of the eikonal equation, the main equation of the geometical optics. It is shown that solving the eikonal equation by using the characteristic method naturally leads to the pseudoriemann and Minkowski geometries. In framework of these geometries complex rays , like the real ones, can be drawn in real space and they may have caustics, and caustics also can be drawn in real space. Publisher's Version

We extend the formulation of time-dependent current-density-functional theory for the linear response properties of dielectric and semi-metallic solids [Kootstra , J. Chem. Phys. 112, 6517 (2000)] to treat metals as well. To achieve this, the Kohn-Sham response functions have to include both interband and intraband transitions with an accurate treatment of the Fermi surface in the Brillouin-zone integrations. The intraband contributions in particular have to be evaluated using a wave-vector-dependent description. To test the method we calculate the optical properties of the two noble metals Cu and Ag. The dielectric and energy loss functions are compared with experiments and with the classical Drude theory. In general we find a good agreement with the experiments for the calculated results obtained within the adiabatic local density approximation. In order to describe the Drude-like absorption below the interband onset and the sharp plasma feature in silver exchange-correlation, effects beyond the adiabatic local density approximation are needed, which may be included in a natural way in the present current-density-functional approach.

In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this quantity we derive an integral equation. We further derive an integral equation for its functional derivative, the exchange-correlation kernel, which plays an essential role in response theory. The exchange-only limits of the latter equation is studied in detail for the electron gas and future applications are discussed.

In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this quantity we derive an integral equation. We further derive an integral equation for its functional derivative, the exchange-correlation kernel, which plays an essential role in response theory. The exchange-only limits of the latter equation is studied in detail for the electron gas and future applications are discussed.

In this work we demonstrate how to derive the Kohn-Sham equations of time-dependent current-density functional theory from a generating action functional defined on a Keldysh time contour. These Kohn-Sham equations contain an exchange-correlation contribution to the vector potential. For this quantity we derive an integral equation. We further derive an integral equation for its functional derivative, the exchange-correlation kernel, which plays an essential role in response theory. The exchange-only limits of the latter equation is studied in detail for the electron gas and future applications are discussed.

We investigate the dependence of galaxy clustering on luminosity and spectral type using the 2dF Galaxy Redshift Survey (2dFGRS). Spectral types are assigned using the principal component analysis of Madgwick et al. We divide the sample into two broad spectral classes: galaxies with strong emission lines (`late-types'), and more quiescent galaxies (`early-types'). We measure the clustering in real space, free from any distortion of the clustering pattern due to peculiar velocities, for a series of volume-limited samples. The projected correlation functions of both spectral types are well described by a power law for transverse separations in the range 2 < (sigma/Mpc/h) < 15, with a marginally steeper slope for early-types than late-types. Both early and late types have approximately the same dependence of clustering strength on luminosity, with the clustering amplitude increasing by a factor of ~2.5 between L* and 4 L*. At all luminosities, however, the correlation function amplitude for the early-types is ~50% higher than that of the late-types. These results support the view that luminosity, and not type, is the dominant factor in determining how the clustering strength of the whole galaxy population varies with luminosity., accepted by MNRAS after minor revision. 13 pages, 10 figures