Related papers: Compact Gaussian basis sets for stochastic DFT cal…

We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians…

Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…

In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…

The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…

We present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly minimizes the grand canonical free energy using…

This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…

Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) has an unfavorable scaling with respect to the electron number or at high temperatures. The evaluation of the ground-state density in KSDFT can be replaced by the…

We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…

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…

We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…

We present a new version of the fast Gauss transform (FGT) for discrete and continuous sources. Classical Hermite expansions are avoided entirely, making use only of the plane-wave representation of the Gaussian kernel and a new…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

We introduce surrogate functionals: machine-learned energy functionals for orbital-free density functional theory (OF-DFT) which are defined not by universal fidelity to a physical reference, but merely by the requirement that density…

We introduce nested gausslet (NG) bases, an improvement on previous gausslet bases which can treat systems containing atoms with much larger atomic number. We also introduce pure Gaussian distorted gausslet bases, which allow the…

This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…

To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…

Determination of atomic structures is a key challenge in the fields of computational physics and materials science, as a large variety of mechanical, chemical, electronic, and optical properties depend sensitively on structure. Here, we…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…