2 citations · 2 across the 2 of their papers we have counts for
3 papers
An adaptive mass algorithm for Car-Parrinello and Ehrenfest ab initio molecular dynamics
Ashraful Kadir, Mattias Sandberg, Anders Szepessy
Ehrenfest and Car-Parrinello molecular dynamics are computational alternatives to approximate Born-Oppenheimer molecular dynamics without solving the electron eigenvalue problem at…
Computational error estimates for Born-Oppenheimer molecular dynamics with nearly crossing potential surfaces
Christian Bayer, Hakon Hoel, Ashraful Kadir +3
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenhei…
How accurate is molecular dynamics?
Christian Bayer, Håkon Hoel, Petr Plecháč +2
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schrödinger observables for a molecular system with an electron spectral gap, in the lim…