Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

This article presents a time dependent density functional theory (TDDFT) implementation to propagate the Kohn-Sham equations in real time, including the effects of a molecular environment through a Quantum-Mechanics Molecular-Mechanics (QM-MM) hamiltonian. The code delivers an all-electron descripti...

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Detalles Bibliográficos
Autores principales: Morzan, U.N., Ramírez, F.F., Oviedo, M.B., Sánchez, C.G., Scherlis, D.A., Lebrero, M.C.G.
Formato: JOUR
Materias:
Computer graphics
Density functional theory
Dynamics
Molecules
Program processors
Quantum theory
Chemical environment
Complex environments
Exchange correlation energy
Gaussian basis functions
Graphics Processing Unit
Kohn Sham equations
Molecular environment
Time dependent density functional theory
Hamiltonians
bacterial protein
flavohemoprotein, Bacteria
formamide
formamide derivative
heme
hemoprotein
iron
water
chemistry
electron
molecular dynamics
quantum theory
Bacterial Proteins
Electrons
Formamides
Heme
Hemeproteins
Iron
Molecular Dynamics Simulation
Quantum Theory
Water
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v140_n16_p_Morzan
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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