Convergence Acceleration Scheme for Self-consistent Orthogonal-basis-set Electronic Structure Methods

DOI10.1080/0892702031000092197zbMath1103.82301OpenAlexW2127681486MaRDI QIDQ4415981

O. A. Shenderova, J. D. Schall, D. A. Areshkin, D. W. Brenner

Publication date: 7 August 2003

Published in: Molecular Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1080/0892702031000092197

zbMATH Keywords

Newton-Raphson algorithmConvergence Acceleration SchemeHomo-LUMO GapSelf-consistent Orthogonal-basis-set Electronic Structure Method

Mathematics Subject Classification ID

Applications to the sciences (65Z05)

Related Items (1)

Self-consistent tight binding model adapted for hydrocarbon systems

Cites Work

• Unnamed Item

This page was built for publication: Convergence Acceleration Scheme for Self-consistent Orthogonal-basis-set Electronic Structure Methods