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.
- Received 7 April 1995
DOI:https://doi.org/10.1103/PhysRevB.52.R5459
©1995 American Physical Society