Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code

In this work we present the current advances in the development and the applications of LIO, a lab-made code designed for density functional theory calculations in graphical processing units (GPU), that can be coupled with different classical molecular dynamics engines. This code has been thoroughly...

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Detalles Bibliográficos
Autores principales: Marcolongo, J.P., Zeida, A., Semelak, J.A., Foglia, N.O., Morzan, U.N., Estrin, D.A., Lebrero, M.C.G., Scherlis, D.A.
Formato: JOUR
Materias:
DFT
Free energy
GPU
QM/MM
TDDFT
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_22962646_v6_nMAR_p_Marcolongo
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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