Gaussian basis implementation of the charge patching method

DOI10.1016/J.JCP.2018.04.032zbMath1398.65379OpenAlexW2800379858WikidataQ57761593 ScholiaQ57761593MaRDI QIDQ725444

Nenad Vukmirović, Srdjan Skrbic, Zarko Bodroski

Publication date: 1 August 2018

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2018.04.032

zbMATH Keywords

density functional theorysemiconductorselectronic structurecharge patching methodGaussian basis

Mathematics Subject Classification ID

General topics in linear spectral theory for PDEs (35P05) Applications to the sciences (65Z05) Numerical integration (65D30)

Uses Software

• ABINIT
• GAUSSIAN
• NWChem
• Quantum Espresso
• BerkeleyGW
• RESCU
• ClusterES
• PARSEC
• DGDFT

Cites Work

• A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• A spectral scheme for Kohn-Sham density functional theory of clusters
• RESCU: a real space electronic structure method
• Calculation of integrals over ab initio pseudopotentials
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework. II: force, vibration, and molecular dynamics calculations
• Parallel empirical pseudopotential electronic structure calculations for million atom systems
• Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
• A detailed derivation of Gaussian orbital-based matrix elements in electron structure calculations
• Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion

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