Absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum

来源 :International Conference on Theoretical and High Performance | 被引量 : 0次 | 上传用户：kary_yeah

【摘要】

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We investigate the calculation of absorption spectral based on the mixed quantum classical Liouville equation (MQCL) methods.It has been shown previously that, for a single excited state, an averaged

【作者】

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Shuming Bai Weiwei Xie Lili Zhu Qiang Shi

【机构】

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Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of

【出处】

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International Conference on Theoretical and High Performance

【发表日期】

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2013年4期

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　　We investigate the calculation of absorption spectral based on the mixed quantum classical Liouville equation (MQCL) methods.It has been shown previously that, for a single excited state, an averaged (ACL) approach to calculate the linear and non-linear spectroscopy can be derived using the MQCL formalism.This work focuses on problems involving multiple coupled excited state surfaces, such as in the case of conical intersections and molecular aggregates.

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Absorption spectra involving multiple excited states: Approximate methods based on the mixed quantum

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