Related papers: Constraining density functional approximations to …
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of molecules and solids. The Kohn-Sham eigenvalues are not…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
We consider a system of N trapped bosons with repulsive interactions in a combined semiclassical mean-field limit at positive temperature. We show that the free energy is well approximated by the minimum of the Hartree free energy…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
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…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Based on the time-dependent density-functional theory, we have derived a rigorous formula for the stopping power of an {\it interacting} electron gas for ions in the limit of low projectile velocities. If dynamical correlation between…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We analyze the effective electron-electron interaction in a two dimensional polarized paramagnetic system. The spin degree of freedom, s, is manifestly present in the expressions of spin dependent local field factors that describe the short…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…