Related papers: Ultrasoft pseudopotentials with kinetic energy den…

The pseudopotential method is used to derive electron hole structures in a suprathermal plasma having a regularized $\kappa$ probability distribution function background. The regularized character allows the exploration of small $\kappa$…

Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density…

Using first-principal density functional theory (DFT) we explained the importance of pseudopotential for decribing the electronic and vibrational properties of rutile TiO2 (R-TiO2). Calculations were performed using the generalized gradient…

We present a method to make highly accurate pseudopotentials for use with orbital-free density functional theory (OF-DFT) with given exchange-correlation and kinetic energy functionals, which avoids the compounding of errors of Kohn-Sham…

The purpose of the classical Einstein and Landau-Lifshitz pseudotensors is for determining the gravitational energy. Neither of them can guarantee a positive energy in holonomic frames. In the small sphere approximation, it has been…

Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…

The Pauli kinetic energy enhancement factor $\alpha=(\tau-\tau^W)/\tau^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals,…

Drawing on the theory of quantum mechanical stress, we introduce the stress density in density functional theory. In analogy with the Chetty-Martin energy density, the stress density provides a spatial resolution of the contributions to the…

We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…

Density functional approximations (DFAs) suffer from delocalization error, which limits their accuracy in predicting electron affinities (EAs), ionization potentials (IPs), and quasiparticle energies. In this work, we present a theoretical…

The nonmesonic weak decay of $\Lambda$ hypernuclei is studied in a shell model framework. A complete strangeness-changing weak $\Lambda N \to NN$ transition potential, based on one boson exchange, is constructed by including the exchange of…

Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…

We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…

We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial…