Related papers: Atomic self-interaction correction for molecules a…
Fermi--L\"owdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in the FLO-SIC method. The FLOs are obtained for a set of…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive…
We use cosmological simulations to study the effects of self-interacting dark matter (SIDM) on the density profiles and substructure counts of dark matter halos from the scales of spiral galaxies to galaxy clusters, focusing explicitly on…
We present a new scheme to couple existing numerical methods for elastic self-interacting dark matter (SIDM) to the hydrodynamic equations via a continuous function of the local Knudsen number. The method, an SIDM-hydro hybrid (SHH), allows…
The topology of cosmic reionization, the sizes, shapes, and connectivity of ionized bubbles is a primary observable of next-generation 21\,cm experiments. We show that this topology is sensitive to the microphysics of dark matter.…
We have applied the recently developed dual fermion technique to the spectral properties of single-band Anderson impurity problem (SIAM). In our approach a series expansion is constructed in vertices of the corresponding atomic Hamiltonian…
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z$_\sigma$) as iso-orbital indicator, performs remarkably well for both…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
Self-interacting dark matter (SIDM) theory predicts that dark matter halos experience core-collapse, a process where the halo's inner region rapidly increases in density and decreases in size. The N-body simulations used to study this…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
Single particle spin-orbit interaction energy problem in nuclear shell structure is solved through negative harmonic oscillator in the self-similar-structure shell model (SSM) [4] and considering quarks' contributions on single particle…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by applying an effective core potential (ECP) that replaces no…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…