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题名: Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests
作者: Zhang, Dong H.1, 2;  Shao, Jiushu3;  Pollak, Eli4
通讯作者: Eli Pollak
关键词: Boltzmann equation ;  convergence ;  Gaussian processes ;  iterative methods ;  mathematical operators ;  matrix algebra ;  quantum theory ;  tunnelling
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2009-07-28
DOI: 10.1063/1.3190328
卷: 131, 期:4, 页:044116-1-044116-9
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1102
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Thawed Gaussian wavepackets have been used in recent years to compute approximations to the thermal density matrix. From a numerical point of view, it is cheaper to employ frozen Gaussian wavepackets. In this paper, we provide the formalism for the computation of thermal densities using frozen Gaussian wavepackets. We show that the exact density may be given in terms of a series, in which the zeroth order term is the frozen Gaussian. A numerical test of the methodology is presented for deep tunneling in the quartic double well potential. In all cases, the series is observed to converge. The convergence of the diagonal density matrix element is much faster than that of the antidiagonal one, suggesting that the methodology should be especially useful for the computation of partition functions. As a by product of this study, we find that the density matrix in configuration space can have more than two saddle points at low temperatures. This has implications for the use of the quantum instanton theory.
关键词[WOS]: QUANTUM INSTANTON APPROXIMATION ;  THERMAL RATE CONSTANTS ;  EQUILIBRIUM PROPERTIES ;  STATISTICAL-MECHANICS ;  SYSTEMS ;  DYNAMICS ;  MATRIX
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000268613700017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103191
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theory & Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China
4.Weizmann Inst Sci, Dept Chem Phys, IL-76100 Rehovot, Israel

Recommended Citation:
Zhang, Dong H.,Shao, Jiushu,Pollak, Eli. Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests[J]. JOURNAL OF CHEMICAL PHYSICS,2009,131(4):044116-1-044116-9.
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