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• W1975217452 abstract "The purpose of this paper is to show that, combining innovative density functional techniques and atomic-like orbitals basis sets, efficient and accurate first-principles tight-binding molecular dynamics (TBMD) methods can be devised. Two density functional (DF) methods are reviewed: the Harris functional and the orbital occupancy linear combination of atomic orbitals (OO-LCAO) approach. Examples of the application of these methods to the molecular dynamics (MD) study of two different materials are presented. In the first case, a selfconsistent implementation of the Harris functional (Fireball96) is applied to study the Si(1 1 1)-7 × 7 reconstruction; in the other case the OO-LCAO method is used to study the structure of supercritical water. The important question of the choice of a practical basis set is also addressed." @default.
• W1975217452 created "2016-06-24" @default.
• W1975217452 creator A5083014121 @default.
• W1975217452 date "1998-10-01" @default.
• W1975217452 modified "2023-10-16" @default.
• W1975217452 title "First-principles methods for tight-binding molecular dynamics" @default.
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• W1975217452 doi "https://doi.org/10.1016/s0927-0256(98)00028-7" @default.
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