An efficient implementation of a QM-MM method in SIESTA
URL: http://www.scopus.com/inward/record.url?eid=2-s2.0-79952190966&partnerID=MN8TOARS
Authors: Sanz-Navarro, C.F / Grima, Rogeli / Garcia, Alberto / Bea, E.A. / Soba, / Cela, J.M. / Ordejón, Pablo
Research Lines: Ab-Initio Electronic Structure Methods
Publication: An efficient implementation of a QM-MM method in SIESTA
Place Published: Theoretical Chemistry Accounts
Volume / Number / Pagination: 128 / 4 / 825-833
Palabras clave: Density functional theory, Load balancing, Molecular mechanics, parallelization