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Path Integral studies of quantum systems at finite temperatures
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
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 [en]
path integral, molecular dynamics, algorithms, quantum simulations
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-628ISBN: 91-7155-110-7 (print)OAI: oai:DiVA.org:su-628DiVA: diva2:196278
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
List of papers
1. Quantum gas in an external field: Exact grand canonical expressions and numerical treatment
Open this publication in new window or tab >>Quantum gas in an external field: Exact grand canonical expressions and numerical treatment
1999 In: Physical Review E, ISSN 1539-3755, Vol. 59, no 1, 168-176 p.Article in journal (Refereed) Published
Identifiers
urn:nbn:se:su:diva-23990 (URN)
Note
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved
2. Bead-Fourier path integral molecular dynamics
Open this publication in new window or tab >>Bead-Fourier path integral molecular dynamics
2003 In: Physical Review E, ISSN 1539-3755, Vol. 67, 066710- p.Article in journal (Refereed) Published
Identifiers
urn:nbn:se:su:diva-23991 (URN)
Note
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved
3. Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics
Open this publication in new window or tab >>Simulations of one- and two-electron systems by Bead-Fourier path integral molecular dynamics
2005 In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 123, 034105- p.Article in journal (Refereed) Published
Identifiers
urn:nbn:se:su:diva-23992 (URN)
Note
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31Bibliographically approved
4. Bead-Fourier path integral molecular dynamics for identical particles
Open this publication in new window or tab >>Bead-Fourier path integral molecular dynamics for identical particles
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.

Research subject
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-23993 (URN)doi:10.1063/1.1961312 (DOI)
Note
Part of urn:nbn:se:su:diva-628Available from: 2005-08-31 Created: 2005-08-31 Last updated: 2017-12-13Bibliographically approved

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