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The Rochester Conferences on Coherence and Quantum Optics and the Quantum Information and Measurement meeting

Theory of Decoherence Timescales of Molecular Processes

Ignacio Franco

Published Jan 1, 2019• 0 citations
Publisher

Abstract

We introduce a general but simple theory of decoherence timescales based on an early-time expansion of the quantum dynamics of open quantum systems. The theory is useful to isolate decoherence mechanisms and to test approximate quantum dynamics methods.
DOI
10.1364/cqo.2019.w3b.2

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We introduce a general theory of electronic decoherence for molecules in the condensed phase that captures contributions coming from pure dephasing effects, electronic transitions among diabatic states, and their interference. The theory is constructed by taking advantage of a recently developed [ J. Phys. Chem. Lett. 2017 , 8 , 4289 - 4294 ] general expression for decoherence times that is based on an early time expansion of the purity dynamics and extends early electronic decoherence models based on pure dephasing ideas. Using this theory, we construct the decoherence time for the displaced harmonic oscillator model amended with constant and linear diabatic couplings, which is a widely used model of the photoexcited dynamics of molecules. The validity of the short-time expansion is demonstrated by the quantitative agreement of the theory with exact numerical computations of the decoherence dynamics obtained using the hierarchical equation of motion method. These developments offer a rigorous understanding of early time electronic decoherence processes that accompany basic molecular events and demonstrate that electronic transitions among diabatic states play a major role in the decoherence dynamics.
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. Here we present computations of the electronic decoherence dynamics of a model many-body molecular system described by the Su-Schrieffer-Heeger Hamiltonian with Hubbard electron-electron interactions using an exact method in which both electronic and nuclear degrees of freedom are taken into account explicitly and fully quantum mechanically. To represent the electron-nuclear Hamiltonian in matrix form and propagate the dynamics, the computations employ the Jordan-Wigner transformation for the fermionic creation/annihilation operators and the discrete variable representation for the nuclear operators. The simulations offer a standard for electronic decoherence that can be used to test approximations. They also provide a useful platform to answer fundamental questions about electronic decoherence that cannot be addressed through approximate or implicit schemes. Specifically, through simulations, we isolate basic mechanisms for electronic coherence loss and demonstrate that electronic decoherence is possible even for one-dimensional nuclear bath. Furthermore, we show that (i) decreasing the mass of the bath generally leads to faster electronic decoherence; (ii) electron-electron interactions strongly affect the electronic decoherence when the electron-nuclear dynamics is not pure-dephasing; (iii) classical bath models with initial conditions sampled from the Wigner distribution accurately capture the short-time electronic decoherence dynamics; (iv) model separable initial superpositions often used to understand decoherence after photoexcitation are only relevant in experiments that employ delta-like laser pulses to initiate the dynamics. These insights can be employed to interpret and properly model coherence phenomena in molecules.