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Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…
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 present paper describes a parallel unstructured-mesh Plasma simulation code based on Finite Volume method. The code dynamically refines and coarses mesh for accurate resolution of the different features regarding the electron density.…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…
Kohn-Sham density functional theory calculations using conventional diagonalization based methods become increasingly expensive as temperature increases due to the need to compute increasing numbers of partially occupied states. We present…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
We present a numerical method for solving the Poisson equation on a nested grid. The nested grid consists of uniform grids having different grid spacing and is designed to cover the space closer to the center with a finer grid. Thus our…
We develop a numerical strategy to solve multi-dimensional Poisson equations on dynamically adapted grids for evolutionary problems disclosing propagating fronts. The method is an extension of the multiresolution finite volume scheme used…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
We have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are…
Electronic circular dichroism (ECD) is a powerful spectroscopical method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT)…
Perturbation theory (PT) has been used to interpret the observed nonlinear large-scale structure statistics at the quasi-linear regime. To facilitate the PT-based analysis, we have presented the GridSPT algorithm, a grid-based method to…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
This paper extends the author's previous two-dimensional work with Ou and LeVeque to high-resolution finite volume modeling of systems of fluids and poroelastic media in three dimensions, using logically rectangular mapped grids. A method…