Related papers: Thermodynamic Limits of Electronic Systems
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…
Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
The effect of open boundary conditions for four models with quenched disorder are studied in finite samples by numerical ground state calculations. Extrapolation to the infinite volume limit indicates that the configurations in ``windows''…
We compute the real and imaginary parts of the electric permittivities and magnetic permeabilities for relativistic electrons from quantum electrodynamics at finite temperature and density. A semiclassical approximation establishes the…
The development of the high-temperature superconductors (HTS) conductors has allowed the development of diverse superconductor devices. Some of these devises, like the power generators and high-field magnets, are classified as large-scale…
This article is the first in a series dealing with the thermodynamic properties of quantum Coulomb systems. In this first part, we consider a general real-valued function $E$ defined on all bounded open sets of $\R^3$. Our aim is to give…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
In this paper we consider the conditions on quasi-thermal-incompressible so that they satisfy all the principles of thermodynamics, including the stability condition associated with the concavity of the chemical potential. We analyze the…
We study the hydrodynamic limit of the Chern--Simons--Higgs system, a relativistic gauge field model involving the Chern--Simons interaction. We introduce a single scaling parameter capturing both the non-relativistic (infinite speed of…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…