Phonon dispersion measured directly from molecular dynamics simulations

Computer Physics Communications

Volumn 182, Issue 10, 2011, Pages 2201-2207

  Kong, Ling Ti ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

Elastic Greens functions; Lattice dynamics; Molecular dynamics simulation; Phonon dispersion

Indexed keywords

ANHARMONIC EFFECT; ATOMIC-SCALE MODELING; CATALOGUE IDENTIFIERS; CLASSICAL MOLECULAR DYNAMICS; DISTRIBUTED PROGRAM; DYNAMICAL MATRIX; EFFECT OF TEMPERATURE; EIGENVALUES; EQUILIBRIUM POSITIONS; FINITE TEMPERATURES; FLUCTUATION DISSIPATION; FORCE FIELDS; GNU GENERAL PUBLIC LICENSE; IRELAND; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; NORMAL MODES; OPEN SOURCES; PHONON DISPERSION; PHONON DISPERSIONS; PHONON SPECTRUM; PROGRAMMING LANGUAGE; RUNNING TIME; SOLUTION METHODS; SUPERCELL APPROACH; SYSTEM SIZE; TEST DATA; UNIT CELLS; VIBRATION FORM; WAVE VECTOR;

ACOUSTIC DISPERSION; ATOMS; COMPUTER OPERATING SYSTEMS; COMPUTER SYSTEMS PROGRAMMING; DISPERSIONS; DISTRIBUTED COMPUTER SYSTEMS; DYNAMICAL SYSTEMS; EIGENVALUES AND EIGENFUNCTIONS; FUNCTION EVALUATION; LATTICE VIBRATIONS; MATRIX ALGEBRA; MICROPROCESSOR CHIPS; MOLECULAR MECHANICS; OPEN SYSTEMS; PHONONS; PROBLEM ORIENTED LANGUAGES; SOFTWARE TESTING; SOLIDS; STRAIN MEASUREMENT; TEMPERATURE; VIBRATIONS (MECHANICAL);

MOLECULAR DYNAMICS;

EID: 79960055407     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.04.019     Document Type: Article

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