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Quantum monte carlo methods for electronic structure of nanosystems

✍ Scribed by Lubos Mitas


Book ID
119922779
Publisher
Laser Pages Publishing Ltd.
Year
2002
Tongue
English
Weight
862 KB
Volume
42
Category
Article
ISSN
0021-2148

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We determine equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes of the many-body wave function are fixed by a single Slater determinant of one-particle orbitals extracted from spin-unrestricted Kohn-Sham equations utilizing a hybrid exchange-co