费米子混合物动力学的时变轨道优化耦合簇方法家族

Haifeng Lang, Takeshi Sato
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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。
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 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.
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