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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/16053

Title: Quantum Monte Carlo study of porphyrin transition metal complexes
Authors: Koseki, Jun
Maezono, Ryo
Tachikawa, Masanori
Towler, M. D.
Needs, R. J.
Issue Date: 2008-08-29
Publisher: American Institute of Physics
Magazine name: Journal of Chemical Physics
Volume: 129
Start page: 085103-1
End page: 085103-5
DOI: 10.1063/1.2966003
Abstract: Diffusion quantum Monte Carlo (DMC) calculations for transition metal (M) porphyrin complexes (MPo, M=Ni,Cu,Zn) are reported. We calculate the binding energies of the transition metal atoms to the porphin molecule. Our DMC results are in reasonable agreement with those obtained from density functional theory calculations using the B3LYP hybrid exchange-correlation functional. Our study shows that such calculations are feasible with the DMC method.
Rights: Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Jun Koseki, Ryo Maezono, Masanori Tachikawa, M. D. Towler, and R. J. Needs, Journal of Chemical Physics, 129, 085103 (2008) and may be found at http://dx.doi.org/10.1063/1.2966003
URI: http://hdl.handle.net/10119/16053
Material Type: publisher
Appears in Collections:b10-1. 雑誌掲載論文 (Journal Articles)

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