Density-functional molecular dynamics with real-space finite difference
- 15 August 1995
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 52 (8) , R5459-R5462
- https://doi.org/10.1103/physrevb.52.r5459
Abstract
A real-space scheme based on density-functional molecular dynamics is presented. Two issues are addressed. One is the use of an exact finite-difference form of the kinetic-energy operator within a supercell geometry. The second is the introduction of a preconditioning operation in real space. Numerical tests with ultrasoft pseudopotentials show satisfactory accuracy and efficiency of the present real-space scheme.Keywords
This publication has 9 references indexed in Scilit:
- Higher-order finite-difference pseudopotential method: An application to diatomic moleculesPhysical Review B, 1994
- Electronic-structure calculations and molecular-dynamics simulations with linear system-size scalingPhysical Review B, 1994
- Finite-difference-pseudopotential method: Electronic structure calculations without a basisPhysical Review Letters, 1994
- Orbital formulation for electronic-structure calculations with linear system-size scalingPhysical Review B, 1993
- Implementation of ultrasoft pseudopotentials inab initiomolecular dynamicsPhysical Review B, 1991
- Soft self-consistent pseudopotentials in a generalized eigenvalue formalismPhysical Review B, 1990
- Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential CalculationsMolecular Simulation, 1989
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964