An Adaptive Mass Algorithm for Ehrenfest and Car-Parrinello ab initio Molecular Dynamics: dynamics with several electronic states

• This paper extends previous numerical studies on ficticious adaptive mass algorithms for Car-Parrinello and Ehrenfest dynamics to problems with more than two electron states. The main conclusion in this work is that it is necessary to resolve the near avoided conicial intersections between all electron eigenvalue gaps, also beween occupied states.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

NATURVETENSKAP  -- Matematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics (hsv//eng)

Nyckelord

molecular dynamics

adaptive algorithm

Tillämpad matematik och beräkningsmatematik

Applied and Computational Mathematics

Publikations- och innehållstyp

vet (ämneskategori)

ovr (ämneskategori)