Related papers: Semilocal density functional theory with correct s…
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 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…
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…
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…
Several semilocal exchange potentials usually employed in the framework of density-functional theory (DFT) are tested and compared with their exact counterpart, the exchange Optimized Effective Potential (OEP), as applied to the…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…
Aiming to remedy the incorrect asymptotic behavior of conventional semilocal exchange-correlation (XC) density functionals for finite systems, we propose an asymptotic correction scheme, wherein an exchange density functional whose…
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simpler semilocal functionals. This is achieved by interpolating…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
Density functionals for nuclei usually include an effective 3-body interaction that depends on a fractional power of the density. Using insights from the many-body theory of the low-density two-component Fermi gas, we consider a new,…