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Title: Metal cluster structures and properties from Born-Oppenheimer molecular dynamics

Density functional theory (DFT) Born-Oppenheimer molecular dynamics (BOMD) simulations of metal clusters are presented. The calculations have been performed with the deMon2k [1] code employing all-electron basis sets and local and non-local functionals. The capability to perform reasonable long (∼ 100 ps) first-principle BOMD simulations in order to explore potential energy landscape of metallic clusters will be presented [2,3]. The evolution of the cluster structures and properties, such as polarizability and heat capacity, with temperature is discussed.
Authors:
; ; ;  [1]
  1. Departamento de Química, CINVESTAV, Av. Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)
Publication Date:
OSTI Identifier:
22390924
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1642; Journal Issue: 1; Conference: ICCMSE-2010: International Conference of Computational Methods in Sciences and Engineering 2010, Kos (Greece), 3-8 Oct 2010; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BORN-OPPENHEIMER APPROXIMATION; DENSITY FUNCTIONAL METHOD; ELECTRONS; FUNCTIONALS; METALS; MOLECULAR DYNAMICS METHOD; POLARIZABILITY; POTENTIAL ENERGY; SOLID CLUSTERS; SPECIFIC HEAT; TEMPERATURE DEPENDENCE