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Efficient calculation of unbiased expectation values in diffusion quantum Monte Carlo

✍ Scribed by Per, Manolo C.; Snook, Ian K.; Russo, Salvy P.


Book ID
120070446
Publisher
The American Physical Society
Year
2012
Tongue
English
Weight
225 KB
Volume
86
Category
Article
ISSN
1098-0121

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Oxygen in-diffusion into the Cu(1) basal plane of YB~Cu30 x has been studied by Monte Carlo method based on a lattice gas model. The Harniltonian used in this study includes the chemical potential of oxygen gas depending on both oxygen pressure and temperature instead of constant virtual potential u