Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests
文献类型：期刊论文
| 作者 | Zhang, Dong H.1,2; Shao, Jiushu3; Pollak, Eli4 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2009-07-28 |
| 卷号 | 131期号:4页码:044116-1-044116-9 |
| 关键词 | Boltzmann equation convergence Gaussian processes iterative methods mathematical operators matrix algebra quantum theory tunnelling |
| 产权排序 | 1;1 |
| 通讯作者 | eli pollak |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | quantum instanton approximation ; thermal rate constants ; equilibrium properties ; statistical-mechanics ; systems ; dynamics ; matrix |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000268613700017 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103191]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Zhang, Dong H.,Shao, Jiushu,&Pollak, Eli.(2009).Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests.journal of chemical physics,131(4),044116-1-044116-9. |
| MLA | Zhang, Dong H.,et al."Frozen Gaussian series representation of the imaginary time propagator theory and numerical tests".journal of chemical physics 131.4(2009):044116-1-044116-9. |
入库方式： OAI收割
来源：大连化学物理研究所
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