Related papers: A non-local exchange potential for electronic stru…
We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…
We construct exact Kohn-Sham potentials for the ensemble density-functional theory (EDFT) from the ground and excited states of helium. The exchange-correlation (XC) potential is compared with the quasi-local-density approximation and both…
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…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
The investigation delves into understanding how the Pauli exclusion principle influences the bare potential between atomic nuclei through the application of advanced theoretical methodologies. Specifically, the application of the novel…
It is shown that the Hartree-plus-exchange-correlation density functional potential for an integer N-electron system differs by a constant form the corresponding potential for an (N-1)-electron system if the densities are determined from…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
In the Hartree-Fock approximation the Pauli exclusion principle leads to a Schroedinger Eq. of an integro-differential form. We describe a new spectral noniterative method (S-IEM), previously developed for solving the Lippman-Schwinger…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
Accurate local Kohn-Sham potentials have been constructed for the ground $1s^2 ^1S$ state and, in particular, for the lowest triplet $1s2s ^{3}S$ state of the helium atom, using electron densities from many-body calculations and the…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
We reformulate and extend porous electrode theory for non-ideal active materials, including those capable of phase transformations. Using principles of non-equilibrium thermodynamics, we relate the cell voltage, ionic fluxes, and Faradaic…
The inverse Kohn-Sham density-functional theory (inv-KS) for the electron density of the Hartree-Fock (HF) wave function was revisited within the context of the optimized effective potential (HF- OEP). First, it is proved that the exchange…
Modeling the Pauli energy, the contribution to the kinetic energy caused by Pauli statistics, without using orbitals is the open problem of orbital-free density functional theory. An important aspect of this problem is correctly reproducing…
Many methods for computing electronic correlation effects at finite temperature are related to many-body perturbation theory in the grand-canonical ensemble. In most applications, however, the average number of electrons is known rather…