Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 115, Issue 23, Pages 6269-6284Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp112389m
Keywords
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Funding
- National Science Foundation [CHE-0750326]
- Indiana University [2324701/NTBEE]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1058949] Funding Source: National Science Foundation
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In this paper, we introduce a symmetry-adapted quantum nuclear propagation technique that utilizes distributed approximating functionals for quantum wavepacket dynamics in extended condensed-phase systems. The approach is developed with a goal for implementation in quantum-classical methods such as the recently developed quantum wavepacket ab intio molecular dynamics (QWAIMD) to facilitate the study of extended systems. The method has been numerically benchmarked for extended electronic systems as well as protonic conducting systems that benefit from quantum nuclear treatment. Vibrational properties are computed for the case of the protonic systems through use of a novel velocity-flux correlation function. The treatment is found to be numerically accurate and efficient.
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