Related papers: Semilocal approximations to the Kohn-Sham exchange…
The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical…
Despite of its huge successes in vast amount of applications, the Kohn-Sham scheme of density functional theory (DFT-Kohn-Sham) has not been able to get reliable ionization potentials (IP) for semiconductors, due to self-interaction error…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the Optimized Effective Potential (OEP) scheme of Density Functional Theory. In the…
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…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
We test local and semi-local density functionals for the electronic exchange for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange…
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…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al.,…
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased…
The asymptotic structure of the Kohn-Sham exchange potential $v_x ({\bf r})$ in the classically forbidden region of a metal surface is investigated, together with that of the Slater exchange potential $V_x^S ({\bf r})$ and those of 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.…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or 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 study static correlation and delocalisation errors and show that even methods with good energies can yield significant delocalization errors that affect the density, leading to large errors in predicting {\em e.g.} dipole moments. We…
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 exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu$_{2}$O, and…