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Journal of the Physical Society of Japan, Vol. 76, No. 6. (2007), 064301, doi:10.1143/jpsj.76.064301 Key: citeulike:11599988
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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.
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