相关论文: Performance of local orbital basis sets in the sel…

This paper presents a new approach for the computation of eigenvalues of the generalized spheroidal wave equations. The novelty of the present method is in the use of the analytical derivatives of the eigenvalues to minimize losses in…

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)…

The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…

Multiple sets of synthetic spectra of OB-binary stars are used to test the suitability of disentangling for deriving accurate spectroscopic orbits. Given a set of spectra with broad phase coverage and sufficient total integration time…

We develop a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation. The…

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…

We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…

Semiclassical spectra weighted with products of diagonal matrix elements of operators A_{alpha}, i.e., g_{alpha alpha'}(E) = sum_n <n|A_{alpha}|n><n|A_{alpha'}|n>/(E-E_n) are obtained by harmonic inversion of a cross-correlation signal…

The pseudospectral method is a powerful tool for finding highly precise solutions of Schr\"{o}dinger's equation for few-electron problems. We extend the method's scope to wave functions with non-zero angular momentum and test it on several…

In this work we present a new method of approximating the continuum wavefunctions with a discrete basis set. This method aims to be at least compatible with other well known methods of the electronic structure theory to describe processes…

We present a numerical study to investigate the conditioning of the plane wave discontinuous Galerkin discretization of the Helmholtz problem. We provide empirical evidence that the spectral condition number of the plane wave basis on a…

The diffraction trace formula ({\em Phys. Rev. Lett.} {\bf 73}, 2304 (1994)) and spectral determinant are tested on the open three disk scattering system. The system contains a generic and exponentially growing number of diffraction…

We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…

Surface integral equations (SIEs)-based boundary element methods are widely used for analyzing electromagnetic scattering scenarii. However, after discretization of SIEs, the spectrum and eigenvectors of the boundary element matrices are…

We propose a novel algorithm based on inexact GMRES methods for linear response calculations in density functional theory. Such calculations require iteratively solving a nested linear problem $\mathcal{E} \delta\rho = b$ to obtain the…

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in…

We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…

This paper introduces the sparsifying preconditioner for the pseudospectral approximation of highly indefinite systems on periodic structures, which include the frequency-domain response problems of the Helmholtz equation and the…

Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…

The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…