Related papers: Fermi orbital self-interaction corrected electroni…
Quantum electrodynamic fields possess fluctuations corresponding to transient particle/antiparticle dipoles, which can be characterized by a non-vanishing polarizability density. Here, we extend a recently proposed quantum scaling law to…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
We investigate cosmological structure formation in Fuzzy Dark Matter (FDM) with an attractive self-interaction (SI) with numerical simulations. Such a SI would arise if the FDM boson were an ultra-light axion, which has a strong CP…
The delocalization error of popular density functional approximations (DFAs) leads to diversified problems in present-day density functional theory calculations. For achieving a universal elimination of delocalization error, we develop a…
Phenomenological orbital-polarization (OP) terms have been repeatedly introduced in the single-particle equations of spin-density-functional theory, in order to improve the description of orbital magnetic moments in systems containing…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
The idea of Dark Matter (DM) with self interaction was invoked to resolve a number of discrepancies between the simulation based predictions by collisionless cold DM and the astrophysical observations on galactic and subgalactic scales.…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an {alternative} orbital-free DFT solver that extends the applicability of DFT to system sizes beyond the nanoscale while retaining the accuracy required to be…
In this paper, we solve a set of hierarchy equations for the reduced statistical density operator in a grand canonical ensemble for an identical many-body fermion system without or with two-body interaction. We take the single-particle…
Exact solutions for local equilibrium and nonequilibrium out-of-time-ordered correlation (OTOC) functions are obtained for a lattice fermion model with on-site interactions, namely the Falicov-Kimball (FK) model, in the large dimensional…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
We have experimentally studied few-body impurity systems consisting of a single fermionic atom and a small bosonic field on the sites of an optical lattice. Quantum phase revival spectroscopy has allowed us to accurately measure the…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham…
The electron-electron interactions affect the low-energy excitations of an electronic system and induce deformations of the Fermi surface. These effects are especially important in anisotropic materials with strong correlations, such as…