First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

Journal of Chemical Physics

Volumn 131, Issue 17, 2009, Pages

  Sánchez, Verónica M ^a   Sued, Mariela ^b   Scherlis, Damián A ^a  

^a Instituto de Quimica Fisica de los Materiales Medio Ambiente y Energia   (Argentina)

^b INSTITUTO DE CÁLCULO   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ACID-BASE EQUILIBRIA; ATOMIC COORDINATE; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CAR-PARRINELLO SIMULATION; COMPUTATIONAL COSTS; CONSTANT OF MOTION; CONTINUUM MODEL; CONTINUUM SOLVENTS; DIELECTRIC FUNCTIONS; DIELECTRIC MEDIUM; ELECTRONIC DENSITY; ELECTRONIC STRUCTURE CALCULATIONS; EXPERIMENTAL RESEARCH; FIRST-PRINCIPLES; INTERFACIAL REGION; KOHN-SHAM POTENTIAL; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANISM; MULTIGRID METHODS; PERIODIC BOUNDARY CONDITIONS; PLANE-WAVE BASIS SET; POISSON PROBLEM; SELF-CONSISTENT CALCULATION; SOLID-LIQUID INTERFACES; TIO; TWO-DIMENSION; WATER INTERFACE;

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DYNAMICS; ELECTRONIC STRUCTURE; LIQUIDS; MOLECULAR DYNAMICS; POISSON EQUATION; SIMULATORS; SOLVENTS; TITANIUM DIOXIDE; TITANIUM OXIDES;

PHASE INTERFACES;

EID: 70449378690     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3254385     Document Type: Article

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