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Hierarchical equations of motion

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First Year PhD Report

Hierarchical equations of motion (HEOM) are a computational method for an exact time evolution of a quantum density matrix in the presence of a dissipative heat bath. This allows tuning of the friction and fluctuations exerted on the system and therefore the rate of decoherence. A major family of chemical dynamics methods are methods based on Matsubara dynamics (RPMD, CMD , TRPMD, QCMD ). Inherent to these methods is their classical treatment of the dynamics which results in a neglect of real time coherence. This omission is a suspected source of at least some shortcomings of the methods. I shall discuss my work on HEOM including an investigation of the blue shift that TRPMD exhibits in anharmonic potentials.

This talk is part of the Theory - Chemistry Research Interest Group series.

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