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Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics

TitleQuantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics
Publication TypeJournal Article
Year of Publication2009
AuthorsUfimtsev IS, Martínez TJ
JournalJournal of Chemical Theory and Computation
Volume5
Pagination2619–2628