Related papers: A self-interaction corrected pseudopotential schem…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
We revisit the topic of a dipolar condensate with the recently derived more rigorous pseudo-potential for dipole-dipole interaction [A. Derevianko, Phys. Rev. A {\bf 67}, 033607 (2003)]. Based on the highly successful variational technique,…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
We present the method of the self-consistent calculation of thermodynamical and correlation functions. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in modern density functional approximations. This issue is…
We prove the existence of a solution to an equation governing the number density within a compact domain of a discrete particle system for a prescribed class of particle interactions taking into account the effects of the diffusion and…
Atom-atom scattering of bosonic one-dimensional (1D) atoms has been modeled successfully using a zero-range delta-function potential, while that of bosonic 3D atoms has been modeled successfully using Fermi-Huang's regularized s-wave…
We investigate fully self-consistent multiscale quantum-classical algorithms on current generation superconducting quantum computers, in a unified approach to tackle the correlated electronic structure of large systems in both quantum…
A unified approach for description of the anomalous critical current enhancement in dislocated, deoxygenated, and particle irradiated superconductors is proposed based on a novel concept of "active pinning" (pinning via external fields…
One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…
In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…
Motivated by the recent progress in cooling and trapping polar molecules, we present a simplified version of the rigorous contact pseudopotential for anisotropically-interacting polarized particles [A. Derevianko, Phys. Rev. A 67, 033607…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…
Inverse design can be a useful strategy for discovering interactions that drive particles to spontaneously self-assemble into a desired structure. Here, we extend an inverse design methodology--relative entropy optimization--to determine…
Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding energy and equilibrium geometry of small molecules as well as…
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…