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oe1(光电查) - 科学论文

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  • Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses

    摘要： We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical experiments show that orbital-adaptive time-dependent coupled-cluster doubles (OATDCCD) theory offers significantly improved stability compared with the conventional Hartree-Fock-based time-dependent coupled-cluster singles-and-doubles (TDCCSD) formulation. The improved stability stems from greatly reduced oscillations in the doubles amplitudes, which, in turn, can be traced to the dynamic biorthonormal reference determinants of OATDCCD theory. As long as these are good approximations to the Brueckner determinant, OATDCCD theory is numerically stable. We propose the reference weight as a diagnostic quantity to identify situations where the TDCCSD and OATDCCD theories become unstable.

    关键词： time-dependent coupled-cluster theory,OATDCCD,Brueckner determinant,TDCCSD,intense laser pulses,numerical stability,many-electron dynamics

    更新于2025-09-23 15:21:01

  • A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy

    摘要： A time-dependent (TD) formulation of equation-of-motion (EOM) coupled-cluster (CC) theory is developed, which, unlike other similar TD-EOM-CC approaches [D. R. Nascimento and A. E. DePrince III, J. Chem. Theory Comput. 12, 5834–5840 (2016)], can be applied to any type of linear electronic spectroscopy. The TD-EOM-CC method is formally equivalent to the standard frequency-domain formulation of EOM-CC theory, with a potential computational advantage of a comparatively low memory footprint. This general TD-EOM-CC framework is applied to the linear absorption and electric circular dichroism spectra of several small oxirane derivatives.

    关键词： electronic circular dichroism,linear spectroscopy,equation-of-motion,time-dependent,coupled-cluster theory

    更新于2025-09-12 10:27:22