A quantum-mechanics molecular-mechanics scheme for extended systems

We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation the MM atoms are considered as additional QM ions having frac...

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Detalles Bibliográficos
Autores principales: Hunt, D., Sanchez, V.M., Scherlis, D.A.
Formato: JOUR
Materias:
DFT
intefaces
molecular dynamics
QM-MM
Condensed matter physics
Dimers
Machinery
Mechanics
Molecular dynamics
Molecular mechanics
Quantum theory
Titanium dioxide
Aqueous environment
Condensed matter system
Molecular dynamics simulations
Periodic boundary conditions
Solid-liquid interfaces
Vibrational dynamics
Phase interfaces
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09538984_v28_n33_p_Hunt
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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