Fragmentation Method Combined with Quantum Monte Carlo Calculations(Atomic and molecular physics)
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概要
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The total energy of a small polypeptide system is calculated by combining the quantum Monte Carlo (QMC) and fragment molecular orbital (FMO) methods. Electronic correlation is taken into account using Slater-Jastrow wave functions and the variational quantum Monte Carlo (VMC) method. We calculate the energy of the whole system directly and by using the FMO method, finding that the combined QMC-FMO approach works very well.
- 2007-06-15
著者
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Tanaka Shigenori
Graduate School of Sci. & Tech., Kobe Univ.
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Towler M.
Tcm Group Cavendish Laboratory University Of Cambridge
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Tanaka Shigenori
Graduate School Of Engineering Kobe Univ.:crest
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Watanabe Hirofumi
Graduate School Of Science And Technology Kobe University:crest Japan Science And Technology Agency
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Watanabe Hirofumi
Graduate School Of Information Science And Electrical Engineering Kyushu University
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MAEZONO Ryo
National Institute for Materials Science, Computational Materials Science Center
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NEEDS R.
TCM Group, Cavendish Laboratory, University of Cambridge
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Needs R.
Tcm Group Cavendish Laboratory University Of Cambridge
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Maezono Ryo
National Institute For Materials Science Computational Materials Science Center:prest Japan Science
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Tanaka Shigenori
Graduate School Of Science And Technology Kobe University:crest Japan Science And Technology Agency
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