Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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
Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2005 In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 123, 034105- p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2005. Vol. 123, 034105- p.
Identifiers
URN: urn:nbn:se:su:diva-23992OAI: oai:DiVA.org:su-23992DiVA: diva2:196276
Note
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved
In thesis
1. Path Integral studies of quantum systems at finite temperatures
Open this publication in new window or tab >>Path Integral studies of quantum systems at finite temperatures
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis presents and develops the path integral simulation techniques in application to small quantum systems at finite temperatures. The first goal is to obtain exact thermodynamic expressions for systems of noninteracting

The rest and the major part of the thesis is dedicated to the development and testing of Bead-Fourier path integral molecular dynamics. Although, path integral molecular dynamics as well as path integral Monte Carlo are well

First, molecular dynamics under Bead-Fourier scheme was developed and tested on the examples of quantum harmonic oscillator and Hydrogen atom. The main attention was paid to ergodicity problems. Then we addressed the question,

Later, the formalism for identical particles was developed.

Finally, the question of molecular dynamics efficacy was raised. It was shown, that formalisms for identical and distinguishable particles, both, can be reformulated into a more efficient ones, providing all dynamical variables

Place, publisher, year, edition, pages
Stockholm: Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi, 2005. 78 p.
Keyword
path integral, molecular dynamics, algorithms, quantum simulations
National Category
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-628 (URN)91-7155-110-7 (ISBN)
Public defence
2005-09-20, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 12 A, Stockholm, 13:00
Opponent
Supervisors
Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved

Open Access in DiVA

No full text

By organisation
Department of Physical, Inorganic and Structural Chemistry

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 13 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • 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