Change search
ReferencesLink to record
Permanent link

Direct link
Bead-Fourier path integral molecular dynamics for identical particles
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123, 034105- p.Article in journal (Other academic) Published
Abstract [en]

The Bead-Fourier path integral molecular dynamics technique introduced earlier [ S. D. Ivanov, A. P. Lyubartsev, and A. Laaksonen, Phys. Rev. E 67 066710 (2003) ] is applied for simulation of electrons in the simplest molecules: molecular hydrogen, helium atom, and their ions. Special attention is paid to the correct description of electrons in the core region of a nucleus. In an attempt to smooth the Coulomb potential at small distances, a recipe is suggested. The simulation results are in excellent agreement with the analytical solution for the “harmonic helium atom”, as well as with the vibrational potential of the H2 molecule and He ionization energies. It is demonstrated, that the Bead-Fourier path integral molecular dynamics technique is able to provide the accuracy required for the description of electron structure and chemical bonds in cases when electron exchange effects need not be taken into account.

Place, publisher, year, edition, pages
2005. Vol. 123, 034105- p.
Research subject
Physical Chemistry
URN: urn:nbn:se:su:diva-23993DOI: doi:10.1063/1.1961312OAI: diva2:196277
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31 Last updated: 2010-10-04Bibliographically 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.
path integral, molecular dynamics, algorithms, quantum simulations
National Category
Physical Chemistry
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
Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Lyubartsev, Alexander
By organisation
Department of Physical, Inorganic and Structural Chemistry
In the same journal
Journal of Chemical Physics

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 26 hits
ReferencesLink to record
Permanent link

Direct link