相关论文: Exchange parameters from approximate self-interact…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Ensemble density-functional theory (eDFT) suffers from the so-called "ghost interaction" error when approximate exchange-correlation functionals are used. In this work, we present a rigorous ghost interaction correction (GIC) scheme in the…
The symmetric (Heisenberg) exchange interaction is fundamental to magnetism and assumes critical importance in designing magnetic materials for novel emergent phenomena and device applications. However, quantifying exchange is extremely…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z$_\sigma$) as iso-orbital indicator, performs remarkably well for both…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
We propose a novel approach to the inverse Ising problem which employs the recently introduced Density Consistency approximation (DC) to determine the model parameters (couplings and external fields) maximizing the likelihood of given…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less…
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional.…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…
The modern semilocal exchange potential is an accurate and efficient approximation to the exact exchange potential of density functional theory. We tried to combine it with the dynamical mean-field theory to derive a new first-principles…
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
A systematic comparison of three approximate self-interaction corrections (SICs), Perdew-Zunger SIC, Lundin-Eriksson SIC and extended Fermi-Amaldi SIC, is performed for a model Hamiltonian whose exact many-body solution and exact…