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Physical Review Letters|June 4, 2008
Extended Born-Oppenheimer molecular dynamicsAnders M N NiklassonThe Journal of Chemical Physics|February 12, 2015
First principles molecular dynamics without self-consistent field optimizationPetros Souvatzis, Anders M N NiklassonPhysical Review Letters|June 1, 2004
Density matrix perturbation theoryAnders M N Niklasson, Matt ChallacombeThe Journal of Chemical Physics|December 11, 2013
Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimizationPetros Souvatzis, Anders M N NiklassonThe Journal of Chemical Physics|August 21, 2007
Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: an orthogonal formulationAnders M N Niklasson, Valéry WeberThe Journal of Chemical Physics|October 9, 2012
Energy conserving, linear scaling Born-Oppenheimer molecular dynamicsM J Cawkwell, Anders M N NiklassonThe Journal of Chemical Physics|April 24, 2023
Shadow energy functionals and potentials in Born-Oppenheimer molecular dynamicsAnders M N Niklasson, Christian F A NegreThe Journal of Chemical Physics|November 4, 2011
Extended Lagrangian free energy molecular dynamicsAnders M N Niklasson, Peter Steneteg, Nicolas BockThe Journal of Chemical Physics|August 13, 2005
Nonorthogonal density-matrix perturbation theoryAnders M N Niklasson, Valéry Weber, Matt ChallacombeThe Journal of Chemical Physics|August 13, 2005
Higher-order response in O(N) by perturbed projectionValéry Weber, Anders M N Niklasson, Matt ChallacombePageof 8