Phys. Rev. B 52, R5459–R5462 (1995)Density-functional molecular dynamics with real-space finite difference
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. © 1995 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.52.R5459
DOI:
10.1103/PhysRevB.52.R5459
PACS:
71.25.Cx, 71.10.+x, 61.20.Ja
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