{"title":"费米子混合物动力学的时变轨道优化耦合簇方法家族","authors":"Haifeng Lang, Takeshi Sato","doi":"10.1063/5.0227236","DOIUrl":null,"url":null,"abstract":"Five time-dependent orbital optimized coupled-cluster methods, of which four can converge to the time-dependent complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of coupled-cluster (CC) amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems is reported.","PeriodicalId":501648,"journal":{"name":"The Journal of Chemical Physics","volume":"31 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics\",\"authors\":\"Haifeng Lang, Takeshi Sato\",\"doi\":\"10.1063/5.0227236\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Five time-dependent orbital optimized coupled-cluster methods, of which four can converge to the time-dependent complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of coupled-cluster (CC) amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems is reported.\",\"PeriodicalId\":501648,\"journal\":{\"name\":\"The Journal of Chemical Physics\",\"volume\":\"31 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Chemical Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1063/5.0227236\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Chemical Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1063/5.0227236","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
针对具有任意费米子种类和数量的费米子混合物,提出了五种随时间变化的轨道优化耦合簇方法,其中四种可收敛于随时间变化的完整活动空间自洽场方法。推导了保持组内轨道旋转不变性的截断方案,以及耦合簇(CC)振幅和轨道的运动方程。对于由任意不同种类和数量的相互作用费米子组成的系统,目前的方法是时间相关多配置自洽场方法的紧凑型 CC 参数化替代方法。报告还对本方法在各种化学体系中的应用进行了理论分析。
Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
Five time-dependent orbital optimized coupled-cluster methods, of which four can converge to the time-dependent complete active space self-consistent-field method, are presented for fermion-mixtures with arbitrary fermion kinds and numbers. Truncation schemes maintaining the intragroup orbital rotation invariance, as well as equations of motion of coupled-cluster (CC) amplitudes and orbitals, are derived. Present methods are compact CC-parameterization alternatives to the time-dependent multiconfiguration self-consistent-field method for systems consisting of arbitrarily different kinds and numbers of interacting fermions. Theoretical analysis of applications of present methods to various chemical systems is reported.