强激光驱动多电子动力学的时变多组态自洽场和时变优化耦合簇方法

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Takeshi Sato, Himadri Pathak, Y. Orimo, K. Ishikawa
{"title":"强激光驱动多电子动力学的时变多组态自洽场和时变优化耦合簇方法","authors":"Takeshi Sato, Himadri Pathak, Y. Orimo, K. Ishikawa","doi":"10.1139/cjc-2022-0297","DOIUrl":null,"url":null,"abstract":"We review the time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and the time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role to derive these methods satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of TD-MCSCF and TD-OCC methods.","PeriodicalId":9420,"journal":{"name":"Canadian Journal of Chemistry","volume":"39 1","pages":""},"PeriodicalIF":1.1000,"publicationDate":"2022-11-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics\",\"authors\":\"Takeshi Sato, Himadri Pathak, Y. Orimo, K. Ishikawa\",\"doi\":\"10.1139/cjc-2022-0297\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"We review the time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and the time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role to derive these methods satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of TD-MCSCF and TD-OCC methods.\",\"PeriodicalId\":9420,\"journal\":{\"name\":\"Canadian Journal of Chemistry\",\"volume\":\"39 1\",\"pages\":\"\"},\"PeriodicalIF\":1.1000,\"publicationDate\":\"2022-11-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Canadian Journal of Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1139/cjc-2022-0297\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1139/cjc-2022-0297","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 1

摘要

本文综述了基于时间依赖的多构型自洽场(TD-MCSCF)方法和基于时间依赖的优化耦合簇(TD-OCC)方法在强激光场照射下对原子和分子的隧穿电离和高次谐波产生等高场现象的第一性原理模拟。这些方法通过使用时变单电子轨道函数,通过组态相互作用展开或耦合簇展开来表达全电子波函数,提供了一种灵活的、系统改进的多电子动力学描述。时变分原理是推导满足规范不变性和Ehrenfest定理的方法的关键。具有吸收边界条件的实时/实空间实现能够模拟涉及多重激发和电离的高场过程。我们对TD-MCSCF和TD-OCC方法的这些特征进行了详细、全面的讨论。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics
We review the time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and the time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role to derive these methods satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of TD-MCSCF and TD-OCC methods.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信