Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 11, Pages 5256-5268Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00673
Keywords
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Funding
- NSF CAREER Grant [CHE-1150851]
- Cottrell Research Scholar Fellowship
- David and Lucille Packard Fellowship
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1150851] Funding Source: National Science Foundation
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We propose and implement a highly efficient augmented surface hopping algorithm that (i) can be used for large simulations (with many nuclei and many electronic states) and (ii) includes the effects of decoherence without parametrization. Our protocol is based on three key modifications of the surface hopping methodology: (a) a novel separation of classical and quantum degrees of freedom that treats avoided and trivial crossings efficiently, (b) a multidimensional approximation of the time derivative matrix that avoids explicit construction of the derivative coupling at most time steps, and (c) an efficient approximation for the augmented fewest-switches surface hopping decoherence rate. We will show that this protocol can be several orders of magnitude more efficient than the traditional protocol for large multidimensional problems. Furthermore, the marginal cost for including decoherence effects is now negligible.
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