Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 2, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4885437
Keywords
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Funding
- Japan Society for the Promotion of Science (JSPS) [23550011]
- Strategic Programs for Innovative Research (SPIRE), MEXT
- Computational Materials Science Initiative (CMSI), Japan
- Grants-in-Aid for Scientific Research [23550011] Funding Source: KAKEN
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Path integral instanton method is a promising way to calculate the tunneling splitting of energies for degenerated two state systems. In order to calculate the tunneling splitting, we need to take the zero temperature limit, or the limit of infinite imaginary time duration. In the method developed by Richardson and Althorpe [J. Chem. Phys. 134, 054109 ( 2011)], the limit is simply replaced by the sufficiently long imaginary time. In the present study, we have developed a new formula of the tunneling splitting based on the discretized path integrals to take the limit analytically. We have applied our new formula to model systems, and found that this approach can significantly reduce the computational cost and gain the numerical accuracy. We then developed the method combined with the electronic structure calculations to obtain the accurate interatomic potential on the fly. We present an application of our ab initio instanton method to the ammonia umbrella flip motion. (C) 2014 AIP Publishing LLC.
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