Torsional path integral Monte Carlo method for the quantum simulation of large molecules
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...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2002
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