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Torsional path integral Monte Carlo method for the quantum simulation of large molecules

Abstract:

A molecular application for calculating quantum statistical mechanical expectation values of large molecules at nonzero temperatures was discussed. The torsional path integral Monte Carlo (TPIMC) technique applies an uncoupled winding number formalism to the torsional degrees of freedom in molecular systems. The internal energy of the molecules such as ethane, n-butane and n-octane were calculated at standard temperature using the TPIMC technique and were compared to the expectation values ob...

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Publication status:
Published

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Publisher copy:
10.1063/1.1467342

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
116
Issue:
19
Pages:
8262-8269
Publication date:
2002-05-15
DOI:
ISSN:
0021-9606
URN:
uuid:b2896846-cc88-4545-bfe7-4a72fa59c8f8
Source identifiers:
52762
Local pid:
pubs:52762
Language:
English

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