Geometric integration in Born-Oppenheimer molecular dynamics
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 135, no 22, 224105- p.Article in journal (Refereed) Published
Geometric integration schemes for extended Lagrangian self-consistent Born-Oppenheimer moleculardynamics, including a weak dissipation to remove numerical noise, are developed and analyzed.The extended Lagrangian framework enables the geometric integration of both the nuclear and electronicdegrees of freedom. This provides highly efficient simulations that are stable and energy conservingeven under incomplete and approximate self-consistent field (SCF) convergence. We investigatethree different geometric integration schemes: (1) regular time reversible Verlet, (2) secondorder optimal symplectic, and (3) third order optimal symplectic. We look at energy conservation,accuracy, and stability as a function of dissipation, integration time step, and SCF convergence. Wefind that the inclusion of dissipation in the symplectic integration methods gives an efficient dampingof numerical noise or perturbations that otherwise may accumulate from finite arithmetics in aperfect reversible dynamics.
Place, publisher, year, edition, pages
2011. Vol. 135, no 22, 224105- p.
molecular dynamics method, perturbation theory, SCF calculations
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-59225DOI: 10.1063/1.3660689ISI: 000298250600006ScopusID: 2-s2.0-83755186610OAI: oai:DiVA.org:kth-59225DiVA: diva2:475421
FunderSwedish Research CouncilSwedish e‐Science Research Center
QC 201201112012-01-102012-01-102012-05-23Bibliographically approved