A hybrid electronic-density-functional/molecular-dynamics simulation scheme for multiscale simulation of materials on parallel computers: Applications to silicon and alumina

Computational Materials Science

Volumn 30, Issue 3-4 SPEC. ISS., 2004, Pages 189-194

  Ogata, Shuji ^a   Belkada, Rachid ^b  

^a NAGOYA INSTITUTE OF TECHNOLOGY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

Density functional theory; Hybrid simulation; Molecular dynamics; Multiscale simulation

Indexed keywords

ALUMINUM; COMPUTER SIMULATION; PARALLEL PROCESSING SYSTEMS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SILICON;

DENSITY FUNCTIONAL THEORY; HYBRID SIMULATION; MULTISCALE SIMULATION;

MOLECULAR DYNAMICS;

EID: 3142661193     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2004.02.006     Document Type: Conference Paper

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