Ab initio Monte Carlo simulations for finite-temperature properties: Application to lithium clusters and bulk liquid lithium

Computational Materials Science

Volumn 29, Issue 2, 2004, Pages 145-151

  Wang, Sanwu ^a,b   Mitchell, Steven J ^b,c   Rikvold, Per Arne ^b  

^a VANDERBILT UNIVERSITY   (United States)

^b Florida State University   (United States)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Ab initio calculations; Clusters; Density functional theory; Liquid; Lithium; Monte Carlo simulations; Pair correction functions

Indexed keywords

CONDENSATION; ELECTRONIC STRUCTURE; FUNCTIONS; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

DENSITY FUNCTIONAL THEORY (DFT); LIQUID LITHIUM;

LITHIUM COMPOUNDS;

EID: 0347985339     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2003.06.006     Document Type: Article

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