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

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Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such a continuum approach in a density functional theory framewor...

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Detalles Bibliográficos
Autores principales: Sánchez, V.M., Sued, M., Scherlis, D.A.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 2009
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v131_n17_p_Sanchez
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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