期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 23, 页码 6269-6284出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp112389m
关键词
-
资金
- National Science Foundation [CHE-0750326]
- Indiana University [2324701/NTBEE]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1058949] Funding Source: National Science Foundation
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据