How accurate is molecular dynamics?
2012 (English)Report (Other academic)
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 limit of large ratio of nuclei and electron masses, without assuming that the nuclei are localized to vanishing domains. The derivation, based on a Hamiltonian system interpretation of the Schrödinger equation and stability of the corresponding hitting time Hamilton-Jacobi equation for non ergodic dynamics, bypasses the usual separation of nuclei and electron wave functions, includes caustic states and gives a different perspective on theBorn-Oppenheimer approximation, Schrödinger Hamiltonian systems and numerical simulation in molecular dynamics modeling at constant energy.
Place, publisher, year, edition, pages
2012. , 47 p.
Trita-NA, ISSN 0348-2952 ; 2012:8
Born-Oppenheimer approximation, WKB expansion, caustics, Fourier integral operators, Schrödinger operators
Mathematical Analysis Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:kth:diva-94125OAI: oai:DiVA.org:kth-94125DiVA: diva2:525383
FunderSwedish e‐Science Research Center
QC 201205082012-05-082012-05-072013-04-09Bibliographically approved