Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
- 1 October 1992
- journal article
- review article
- Published by American Physical Society (APS) in Reviews of Modern Physics
- Vol. 64 (4) , 1045-1097
- https://doi.org/10.1103/revmodphys.64.1045
Abstract
This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently available. In addition to presenting technical details of the pseudopotential method, the article aims to heighten awareness of the capabilities of the method in order to stimulate its application to as wide a range of problems in as many scientific disciplines as possible.This publication has 86 references indexed in Scilit:
- Ab initiotheory of the Si(111)-(7×7) surface reconstruction: A challenge for massively parallel computationPhysical Review Letters, 1992
- Accuracy of time-dependent properties in electronic-structure calculations using a fictitious LagrangianPhysical Review B, 1989
- First-principles molecular dynamics for metalsPhysical Review B, 1989
- Pseudopotential methods in condensed matter applicationsComputer Physics Reports, 1989
- Electronic-structure calculation for metals by local optimizationPhysical Review B, 1989
- Molecular Dynamics andab initioTotal Energy CalculationsPhysical Review Letters, 1986
- Special points of the brillouin zone and their use in the solid state theoryPhysica Status Solidi (b), 1983
- Beyond the local-density approximation in calculations of ground-state electronic propertiesPhysical Review B, 1983
- Easily Implementable Nonlocal Exchange-Correlation Energy FunctionalPhysical Review Letters, 1981
- Study of the Homology between Silicon and Germanium by Thermal-Neutron SpectrometryPhysical Review B, 1972