Efficient quantum dynamics simulations of complex molecular systems: A unified treatment of dynamic and static disorder
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- Maxim F. Gelin
- School of Sciences, Hangzhou Dianzi University 1 , Hangzhou 310018, China
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- Amalia Velardo
- DISAFA, University of Torino 2 , Grugliasco I-10095, Italy
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- Raffaele Borrelli
- DISAFA, University of Torino 2 , Grugliasco I-10095, Italy
抄録
<jats:p>We present a unified and highly numerically efficient formalism for the simulation of quantum dynamics of complex molecular systems, which takes into account both temperature effects and static disorder. The methodology is based on the thermo-field dynamics formalism, and Gaussian static disorder is included into simulations via auxiliary bosonic operators. This approach, combined with the tensor-train/matrix-product state representation of the thermalized stochastic wave function, is applied to study the effect of dynamic and static disorders in charge-transfer processes in model organic semiconductor chains employing the Su–Schrieffer–Heeger (Holstein–Peierls) model Hamiltonian.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 155 (13), 134102-, 2021-10-01
AIP Publishing