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J. Phys. Soc. Jpn. 76 (2007) 064301 (5 pages)  |Previous Article| |Next Article|  |Table of Contents|
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Fragmentation Method Combined with Quantum Monte Carlo Calculations

Ryo Maezono1,2, Hirofumi Watanabe3,4, Shigenori Tanaka3,4, M. D. Towler5, and R. J. Needs5

1National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki 305-0047
2PREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012
3Graduate School of Science and Technology, Kobe University, Kobe 657-8501
4CREST, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012
5TCM Group, Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE, U.K.

(Received February 27, 2007; Accepted March 26, 2007; Published May 25, 2007)

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 The Physical Society of Japan

KEYWORDS: ab initio, FMO, QMC, biomolecule, polypeptide, order-N
URL: http://jpsj.ipap.jp/link?JPSJ/76/064301/
DOI: 10.1143/JPSJ.76.064301


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