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The Journal of Chemical Physics|November 3, 2014
Generalized extended Lagrangian Born-Oppenheimer molecular dynamicsAnders M N Niklasson, Marc J CawkwellThe Journal of Chemical Physics|April 24, 2015
Thermostating extended Lagrangian Born-Oppenheimer molecular dynamicsEnrique Martínez, Marc J Cawkwell, Arthur F Voter, et al.The Journal of Chemical Physics|December 16, 2011
Geometric integration in Born-Oppenheimer molecular dynamicsAnders Odell, Anna Delin, Börje Johansson, et al.Journal of Chemical Theory and Computation|June 9, 2016
Recursive Factorization of the Inverse Overlap Matrix in Linear-Scaling Quantum Molecular Dynamics SimulationsChristian F A Negre, Susan M Mniszewski, Marc J Cawkwell, et al.Journal of Chemical Theory and Computation|November 20, 2018
Linear Scaling Pseudo Fermi-Operator Expansion for Fractional OccupationSusan M Mniszewski, Romain Perriot, Emanuel H Rubensson, 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|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 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 NiklassonPageof 8