Application of adaptive curvilinear coordinates to the electronic structure of solids

Journal Article · Wed Mar 15 00:00:00 EST 1995 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.51.7337· OSTI ID:6401688

Hamann, D R ^[1]

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1. AT T Bell Laboratories, 600 Mountain Avenue, Murray Hill, New Jersey 07974 (United States)

Adaptive coordinates are shown to be effective in allowing the accurate calculation of structures and interatomic forces for solids containing first-row atoms using relatively small orthonormal sets of basis functions. Several polymorphs of SiO[sub 2] are studied as illustrative test cases.

• OSTI ID: 6401688
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 51:11; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ELECTRONIC STRUCTURE
CURVILINEAR COORDINATES
CALCULATION METHODS
ENERGY
INTERATOMIC FORCES
METRICS
RIEMANN SPACE
SILICON OXIDES
CHALCOGENIDES
COORDINATES
MATHEMATICAL SPACE
OXIDES
OXYGEN COMPOUNDS
SILICON COMPOUNDS
SPACE
665000* - Physics of Condensed Matter- (1992-)