Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

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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Bibliographic Details
Main Authors: Juan P. Marcolongo, Ari Zeida, Jonathan A. Semelak, Nicolás O. Foglia, Uriel N. Morzan, Dario A. Estrin, Mariano C. González Lebrero, Damián A. Scherlis
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-03-01
Series:Frontiers in Chemistry
Subjects:
QM/MM
DFT
GPU
free energy
TDDFT
Online Access:http://journal.frontiersin.org/article/10.3389/fchem.2018.00070/full

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