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The Journal of Chemical Physics|November 4, 2011
Extended Lagrangian free energy molecular dynamicsAnders M N Niklasson, Peter Steneteg, Nicolas BockThe Journal of Chemical Physics|June 11, 2009
Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipationAnders M N Niklasson, Peter Steneteg, Anders Odell, et al.The Journal of Chemical Physics|March 19, 2008
Recursive inverse factorizationEmanuel H Rubensson, Nicolas Bock, Erik Holmström, et al.The Journal of Chemical Physics|January 12, 2010
Higher-order symplectic integration in Born-Oppenheimer molecular dynamicsAnders Odell, Anna Delin, Börje Johansson, et al.The Journal of Chemical Physics|August 10, 2017
Next generation extended Lagrangian first principles molecular dynamicsAnders M N NiklassonThe Journal of Chemical Physics|February 9, 2021
Extended Lagrangian Born-Oppenheimer molecular dynamics for orbital-free density-functional theory and polarizable charge equilibration modelsAnders M N NiklassonPhysical Review Letters|June 4, 2008
Extended Born-Oppenheimer molecular dynamicsAnders M N NiklassonThe Journal of Chemical Physics|March 16, 2020
Extended Lagrangian Born-Oppenheimer molecular dynamics using a Krylov subspace approximationAnders M N NiklassonThe Journal of Chemical Physics|January 7, 2009
A note on the Pulay force at finite electronic temperaturesAnders M N NiklassonJournal of Chemical Theory and Computation|May 5, 2020
Density-Matrix Based Extended Lagrangian Born-Oppenheimer Molecular DynamicsAnders M N NiklassonPageof 7