Gaussian basis implementation of the charge patching method
type: Item
instance of: scholarly article
title: Gaussian basis implementation of the charge patching method
zbMATH Open document ID: 1398.65379
author: Zarko Bodroski
author: Nenad Vukmirović
author: Srdjan Škrbić
published in: Journal of Computational Physics
publication date: 2018-08-01T00:00:00Z
Mathematics Subject Classification ID: 65Z05
Mathematics Subject Classification ID: 65D30
Mathematics Subject Classification ID: 35P05
zbMATH DE Number: 6912286
zbMATH Keywords: charge patching method
zbMATH Keywords: density functional theory
zbMATH Keywords: Gaussian basis
zbMATH Keywords: electronic structure
zbMATH Keywords: semiconductors
describes a project that uses: ABINIT
describes a project that uses: RESCU
describes a project that uses: PARSEC
describes a project that uses: Quantum Espresso
describes a project that uses: DGDFT
describes a project that uses: GAUSSIAN
describes a project that uses: BerkeleyGW
describes a project that uses: ClusterES
describes a project that uses: NWChem
MaRDI profile type: Publication
full work available at URL: j.jcp.2018.04.032
OpenAlex ID: W2800379858
Wikidata QID: Q57761593
cites work: \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
cites work: RESCU: a real space electronic structure method
cites work: A spectral scheme for Kohn-Sham density functional theory of clusters
cites work: Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
cites work: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
cites work: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
cites work: Parallel empirical pseudopotential electronic structure calculations for million atom systems
cites work: A detailed derivation of Gaussian orbital-based matrix elements in electron structure calculations
cites work: Calculation of integrals over ab initio pseudopotentials
cites work: Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion
DOI: 10.1016/J.JCP.2018.04.032
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description: scientific article; zbMATH DE number 6912286