Formalism for molecular-dynamics calculations of many-electron systems
- 15 June 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 47 (23) , 15935-15938
- https://doi.org/10.1103/physrevb.47.15935
Abstract
The non-Newtonian classical Lagrangian on parameters involved in a trial many-electron wave function such as linear-combination-of-atomic-orbitals coefficients, centers of the basis set of orbitals, and configuration interaction expansion coefficients is constructed. The corresponding equations of the constrained motion on the parameters manifold are obtained in the explicit form and their relationship with those of the Car-Parrinello Newton-type approach is under discussion.Keywords
This publication has 19 references indexed in Scilit:
- Spin eigenstate-dependent Hartree—Fock molecular dynamicsChemical Physics Letters, 1992
- Constrained optimization of ab initio and semiempirical Hartree-Fock wave functions using direct minimization or simulated annealingThe Journal of Physical Chemistry, 1991
- Simulated annealing, classical molecule dynamics and the Hartree—Fock method: the NDDO approximationChemical Physics Letters, 1990
- Molecular dynamics without effective potentials via the Car-Parrinello approachMolecular Physics, 1990
- Energy Density Functional Theory of Many-Electron SystemsPublished by Springer Nature ,1990
- Error cancellation in the molecular dynamics method for total energy calculationsJournal of Physics: Condensed Matter, 1989
- Simulated annealing with floating Gaussians: Hellmann-Feynman forces without correctionsPhysical Review B, 1988
- Structural, Dymanical, and Electronic Properties of Amorphous Silicon: Anab initioMolecular-Dynamics StudyPhysical Review Letters, 1988
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Optimization by Simulated AnnealingScience, 1983