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An efficient ring polymer contraction scheme for imaginary time path integral simulations.

Abstract:

A quantum simulation of an imaginary time path integral typically requires around n times more computational effort than the corresponding classical simulation, where n is the number of ring polymer beads (or imaginary time slices) used in the calculation. However, this estimate neglects the fact that the potential energies of many systems can be decomposed into a sum of rapidly varying short-range and slowly varying long-range contributions. For such systems, the computational effort of the ...

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Publication status:
Published

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Publisher copy:
10.1063/1.2953308

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
The Journal of chemical physics
Volume:
129
Issue:
2
Pages:
024105
Publication date:
2008-07-05
DOI:
EISSN:
1089-7690
ISSN:
0021-9606
URN:
uuid:7e07289b-981b-482d-996d-6ce93872b9c9
Source identifiers:
34310
Local pid:
pubs:34310
Language:
English

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