Density-functional energies and forces with Gaussian-broadened fractional occupations

Journal Article · Sun May 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.49.13975· OSTI ID:7280150

Elsaesser, C; Faehnle, M ^[1]; Chan, C T; Ho, K M ^[2]

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1. Max-Planck-Institut fuer Metallforschung, Institut fuer Physik, Heisenbergstrasse 1, D-70569 Stuttgart (Germany)
2. Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa 50011 (United States)

It is demonstrated that the Gaussian-broadening scheme for the explicit inclusion of fractional occupation numbers in density-functional calculations of crystals, as originally given by Fu and Ho [Phys. Rev. B 28, 5480 (1983)], contains an additional term to the total energy which makes the energy functional variational and exactly cancels a correction to the density-functional forces originating from changes in the occupation numbers.

• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 7280150
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 49:19; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BLOCH THEORY
CALCULATION METHODS
CRYSTALS
DISTRIBUTION FUNCTIONS
EIGENVALUES
ELECTRONIC STRUCTURE
FUNCTIONS
OCCUPATION NUMBER
VARIATIONAL METHODS