Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Geometric integration in Born-Oppenheimer molecular dynamics
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7788-6127
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
LANL, Los Alamos, USA.
Show others and affiliations
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
Abstract [en]

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.
Keyword [en]
molecular dynamics method, perturbation theory, SCF calculations
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-59225DOI: 10.1063/1.3660689ISI: 000298250600006Scopus ID: 2-s2.0-83755186610OAI: oai:DiVA.org:kth-59225DiVA: diva2:475421
Funder
Swedish Research CouncilSwedish e‐Science Research Center
Note
QC 20120111Available from: 2012-01-10 Created: 2012-01-10 Last updated: 2017-12-08Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Delin, Anna

Search in DiVA

By author/editor
Odell, AndersDelin, AnnaJohansson, BörjeNiklasson, Anders M N
By organisation
Applied Material Physics
In the same journal
Journal of Chemical Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 39 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf