arXiv subjects

Klaus Capelle

Publications and source records attributed to Klaus Capelle.

16 recordsLinked to original sources

arXiv2019

Approximate expression for the ground-state energy of the two- and three-dimensional Hubbard model at arbitrary filling obtained from dimensional scaling

We generalize the linear discrete dimensional scaling approach for the repulsive Hubbard model to obtain a nonlinear scaling relation that yields accurate approximations to the ground-state energy in both two and three dimensions, as judged by comparison to auxiliary-field quantum Monte Carlo (QMC) data. Predictions are made for the per-site ground-state energies in two and three dimensions for $n$ (filling factor) and $U$ (Coulomb interaction) values for which QMC data are currently unavailable.

cond-mat.str-el↗

arXiv2012

Comment on "Density and Physical Current Density Functional Theory" by Xiao-Yin Pan and Viraht Sahni, Int. J. Quant. Chem. 110, 2833 (2010)

This comment criticizes the above paper by Xiao-Yin Pan and Viraht Sahni. It is shown that their formulation of "Physical Current Density Functional Theory" is, at best, a garbled reformulation of the Vignale-Rasolt current-density functional theory, and, at worst, a potential source of mistakes insofar as it complicates the formulation of the variational principle and prevents the constrained search construction of the universal functional.

cond-mat.mtrl-sci↗

arXiv2012

Simple parametrization for the ground-state energy of the infinite Hubbard chain incorporating Mott physics, spin-dependent phenomena and spatial inhomogeneity

Simple analytical parametrizations for the ground-state energy of the one-dimensional repulsive Hubbard model are developed. The charge-dependence of the energy is parametrized using exact results extracted from the Bethe-Ansatz. The resulting parametrization is shown to be in better agreement with highly precise data obtained from fully numerical solution of the Bethe-Ansatz equations than previous expressions [Lima et al., Phys. Rev. Lett. 90, 146402 (2003)]. Unlike these earlier proposals, the present parametrization correctly predicts a positive Mott gap at half filling for any U>0. The construction is extended to spin-dependent phenomena by parametrizing the magnetization-dependence of the ground-state energy using further exact results and numerical benchmarking. Lastly, the parametrizations developed for the spatially uniform model are extended by means of a simple local-density-type approximation to spatially inhomogeneous models, e.g., in the presence of impurities, external fields or trapping potentials. Results are shown to be in excellent agreement with independent many-body calculations, at a fraction of the computational cost.

cond-mat.str-el↗

arXiv2011

Dynamical self-stabilization of the Mott insulator: Time evolution of the density and entanglement entropy of out-of-equilibrium cold fermion gases

The time evolution of the out-of-equilibrium Mott insulator is investigated numerically through calculations of space-time resolved density and entropy profiles resulting from the release of a gas of ultracold fermionic atoms from an optical trap. For adiabatic, moderate and sudden switching-off of the trapping potential, the out-of-equilibrium dynamics of the Mott insulator is found to differ profoundly from that of the band insulator and the metallic phase, displaying a self-induced stability that is robust within a wide range of densities, system sizes and interaction strengths. The connection between the entanglement entropy and changes of phase, known for equilibrium situations, is found to extend to the out-of-equilibrium regime. Finally, the relation between the system's long time behavior and the thermalization limit is analyzed.

cond-mat.quant-gas↗

arXiv2010

Effect of spatial inhomogeneity on the mapping between strongly interacting fermions and weakly interacting spins

A combined analytical and numerical study is performed of the mapping between strongly interacting fermions and weakly interacting spins, in the framework of the Hubbard, t-J and Heisenberg models. While for spatially homogeneous models in the thermodynamic limit the mapping is thoroughly understood, we here focus on aspects that become relevant in spatially inhomogeneous situations, such as the effect of boundaries, impurities, superlattices and interfaces. We consider parameter regimes that are relevant for traditional applications of these models, such as electrons in cuprates and manganites, and for more recent applications to atoms in optical lattices. The rate of the mapping as a function of the interaction strength is determined from the Bethe-Ansatz for infinite systems and from numerical diagonalization for finite systems. We show analytically that if translational symmetry is broken through the presence of impurities, the mapping persists and is, in a certain sense, as local as possible, provided the spin-spin interaction between two sites of the Heisenberg model is calculated from the harmonic mean of the onsite Coulomb interaction on adjacent sites of the Hubbard model. Numerical calculations corroborate these findings also in interfaces and superlattices, where analytical calculations are more complicated.

cond-mat.str-el↗

arXiv2010

Systematic investigation of a family of gradient-dependent functionals for solids

Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE) generalized-gradient approximation (GGA), as well as variations of PBE GGA, such as PBEsol and similar functionals, PBE-type functionals employing a tighter Lieb-Oxford bound, and combinations thereof. Several of these variations are proposed here for the first time. On a test set of 60 solids we perform a system-by-system analysis for selected functionals and a full statistical analysis for all of them. The impact of restoring the gradient expansion and of tightening the Lieb-Oxford bound is discussed, and confronted with previous results obtained from other codes, functionals or test sets. No functional is uniformly good for all investigated systems, but surprisingly, and pleasingly, the simplest possible modifications to PBE turn out to have the most beneficial effect on its performance. The atomization energy of molecules was also considered and on a testing set of six molecules, we found that the PBE functional is clearly the best, the others leading to strong overbinding.

cond-mat.mtrl-sci↗

arXiv2009

Gradient-dependent density functionals of the PBE type for atoms, molecules and solids

One of the standard generalized-gradient approximations (GGAs) in use in modern electronic-structure theory, PBE, and a recently proposed modification designed specifically for solids, PBEsol, are identified as particular members of a family of functionals taking their parameters from different properties of homogeneous or inhomogeneous electron liquids. Three further members of this family are constructed and tested, together with the original PBE and PBEsol, for atoms, molecules and solids. We find that PBE, in spite of its popularity in solid-state physics and quantum chemistry, is not always the best performing member of the family, and that PBEsol, in spite of having been constructed specifically for solids, is not the best for solids. The performance of GGAs for finite systems is found to sensitively depend on the choice of constraints steaming from infinite systems. Guidelines both for users and for developers of density functionals emerge from this work.

cond-mat.mtrl-sci↗

arXiv2008

Density-functional description of superconducting and magnetic proximity effects across a tunneling barrier

A density-functional formalism for superconductivity {\em and} magnetism is presented. The resulting relations unify previously derived Kohn-Sham equations for superconductors and for non-collinear magnetism. The formalism, which discriminates Cooper pair singlets from triplets, is applied to two quantum liquids coupled by tunneling through a barrier. An exact expression is derived, relating the eigenstates and eigenvalues of the Kohn-Sham equations, unperturbed by tunneling, on one side of the barrier to the proximity-induced ordering potential on the other.

cond-mat.mtrl-sci↗

arXiv2008

Universal and nonuniversal contributions to block-block entanglement in many-fermion systems

We calculate the entanglement entropy of blocks of size x embedded in a larger system of size L, by means of a combination of analytical and numerical techniques. The complete entanglement entropy in this case is a sum of three terms. One is a universal x and L-dependent term, first predicted by Calabrese and Cardy, the second is a nonuniversal term arising from the thermodynamic limit, and the third is a finite size correction. We give an explicit expression for the second, nonuniversal, term for the one-dimensional Hubbard model, and numerically assess the importance of all three contributions by comparing to the entropy obtained from fully numerical diagonalization of the many-body Hamiltonian. We find that finite-size corrections are very small. The universal Calabrese-Cardy term is equally small for small blocks, but becomes larger for x>1. In all investigated situations, however, the by far dominating contribution is the nonuniversal term steming from the thermodynamic limit.

cond-mat.stat-mech↗

arXiv2007

Quantitative determination of the Hubbard model phase diagram from optical lattice experiments by two-parameter scaling

We propose an experiment to obtain the phase diagram of the fermionic Hubbard model, for any dimensionality, using cold atoms in optical lattices. It is based on measuring the total energy for a sequence of trap profiles. It combines finite-size scaling with an additional `finite-curvature scaling' necessary to reach the homogeneous limit. We illustrate its viability in the 1D case, simulating experimental data in the Bethe-Ansatz local density approximation. Including experimental errors, the filling corresponding to the Mott transition can be determined with better than 3% accuracy.

cond-mat.other↗

arXiv2007

Density-functional formulations for quantum chains

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities, surface energies and conformal anomalies of spatially inhomogeneous quantum spin chains. To this end we (i) cast the formalism of DFT in the notation of quantum-spin chains, to make the powerful methods and concepts developed in {\em ab initio} DFT available to workers in this field; (ii) explore to what extent simple local approximations in the spirit of the local-density approximation (LDA), can be used to predict critical exponents and conformal anomalies of quantum spin models; (iii) propose and explore various nonlocal approximations, depending on the size of the system, or on its average density in addition to the local density. These nonlocal functionals turn out to be superior to LDA functionals.

cond-mat.str-el↗

arXiv2006

A bird's-eye view of density-functional theory

This paper is the outgrowth of lectures the author gave at the Physics Institute and the Chemistry Institute of the University of Sao Paulo at Sao Carlos, Brazil, and at the VIII'th Summer School on Electronic Structure of the Brazilian Physical Society. It is an attempt to introduce density-functional theory (DFT) in a language accessible for students entering the field or researchers from other fields. It is not meant to be a scholarly review of DFT, but rather an informal guide to its conceptual basis and some recent developments and advances. The Hohenberg-Kohn theorem and the Kohn-Sham equations are discussed in some detail. Approximate density functionals, selected aspects of applications of DFT, and a variety of extensions of standard DFT are also discussed, albeit in less detail. Throughout it is attempted to provide a balanced treatment of aspects that are relevant for chemistry and aspects relevant for physics, but with a strong bias towards conceptual foundations. The paper is intended to be read before (or in parallel with) one of the many excellent more technical reviews available in the literature.

cond-mat.mtrl-sci↗

arXiv2005

Bethe-Ansatz density-functional theory of ultracold repulsive fermions in one-dimensional optical lattices

We present an extensive numerical study of ground-state properties of confined repulsively interacting fermions on one-dimensional optical lattices. Detailed predictions for the atom-density profiles are obtained from parallel Kohn-Sham density-functional calculations and quantum Monte Carlo simulations. The density-functional calculations employ a Bethe-Ansatz-based local-density approximation for the correlation energy, which accounts for Luttinger-liquid and Mott-insulator physics. Semi-analytical and fully numerical formulations of this approximation are compared with each other and with a cruder Thomas-Fermi-like local-density approximation for the total energy. Precise quantum Monte Carlo simulations are used to assess the reliability of the various local-density approximations, and in conjunction with these allow to obtain a detailed microscopic picture of the consequences of the interplay between particle-particle interactions and confinement in one-dimensional systems of strongly correlated fermions.

cond-mat.str-el↗

arXiv2005

Emergence of atomic-density waves in a trapped Luther-Emery fermion gas

We present a novel and comprehensive microscopic study of Luther-Emery-paired phases in a strongly interacting atomic Fermi gas inside a parabolic trap and a one-dimensional (1D) optical lattice. Our work is based on a lattice version of density-functional theory, which uses as reference system the 1D homogeneous Hubbard model. We test our approach for repulsive interactions against Quantum Monte Carlo data and show that, for sufficiently strong attractions, an atomic-density wave (ADW) in the central portion of the trap breaks the discrete translational symmetry of the underlying lattice. We demonstrate that the emergence of an ADW has a dramatic impact on experimental observables such as the Fraunhofer diffraction pattern and the momentum distribution.

cond-mat.str-el↗

arXiv2005

Density-functional treatment of model Hamiltonians: basic concepts and application to the Heisenberg model

We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed for the particular case of the Heisenberg model. As representative applications, illustrating scope and limitations of the procedure, we calculate the ground-state energy of one-, two- and three-dimensional antiferromagnetic Heisenberg models in the presence of boundaries and of impurities in the bulk and at the surfaces. Correlations are shown to lift degeneracies present in the mean-field approximation. Comparison with exact (brute force) diagonalization shows that the density-functional results are a significant improvement over the mean-field ones, at negligible extra computational cost.

cond-mat.mtrl-sci↗

arXiv2000

Relativistic Fluctuations and Anomalous Darwin Terms in Superconductors

The anomalous Darwin term, one of the recently derived relativistic corrections to the conventional theory of superconductivity, is analysed in detail. A new derivation of this term, much simpler than that given originally, is presented and used to interpret the term physically, in terms of fluctuations of the relativistic wave packet describing the paired electrons. Several puzzling features of the original derivation find a simple explanation in terms of this reinterpretation. The question of observability of the anomalous Darwin term, and its relation to the conventional Darwin term and to earlier proposed superconducting Darwin terms are also discussed.

cond-mat.supr-con↗