Temperature control in molecular dynamic simulations of non-equilibrium processes

Journal of Physics Condensed Matter

Volumn 22, Issue 7, 2010, Pages

  Toton, Dawid ^a,b   Lorenz, Christian D ^a   Rompotis, Nikolaos ^a,c   Martsinovich, Natalia ^a,d   Kantorovich, Lev ^a  

^a KING'S COLLEGE LONDON   (United Kingdom)

^b JAGIELLONIAN UNIVERSITY   (Poland)

^c IMPERIAL COLLEGE LONDON   (United Kingdom)

^d UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS SILICON; COMPUTATION THEORY; COMPUTATIONAL EFFICIENCY; CONDENSED MATTER PHYSICS; DENSITY FUNCTIONAL THEORY; DIFFERENTIAL EQUATIONS; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULES; STOCHASTIC SYSTEMS; TEMPERATURE CONTROL; THERMOSTATS;

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); CONSTANT TEMPERATURE; EQUILIBRIUM APPROACHES; GENERALIZED LANGEVIN EQUATION; MOLECULAR DYNAMICS SIMULATIONS; NON-EQUILIBRIUM PROCESS; STOCHASTIC BOUNDARY CONDITIONS; SURROUNDING ENVIRONMENT;

SELF ASSEMBLED MONOLAYERS;

CALCIUM FLUORIDE; SILICON DIOXIDE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; ENERGY TRANSFER; MOLECULAR DYNAMICS; TEMPERATURE; THERMODYNAMICS;

CALCIUM FLUORIDE; ENERGY TRANSFER; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; SILICON DIOXIDE; TEMPERATURE; THERMODYNAMICS;

EID: 77957555616     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/7/074205     Document Type: Article

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