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
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
IdentifiersURN: urn:nbn:se:su:diva-23993DOI: doi:10.1063/1.1961312OAI: oai:DiVA.org:su-23993DiVA: diva2:196277
Part of urn:nbn:se:su:diva-6282005-08-312005-08-312010-10-04Bibliographically approved