Mori generalized master equations offer an efficient route to predict and interpret polaron transport.

ABSTRACT: Predicting how a material's microscopic structure and dynamics determine its transport properties remains a fundamental challenge. To alleviate this task's often prohibitive computational expense, we propose a Mori-based generalized quantum master equation (GQME) to predict the frequency-resolved conductivity of small-polaron forming systems described by the dispersive Holstein model. Unlike previous GQME-based approaches to transport that scale with the system size and only give access to the DC conductivity, our method requires only one calculation and yields both the DC and AC mobilities. We further show how to easily augment our GQME with numerically accessible derivatives of the current to increase computational efficiency, collectively offering computational cost reductions of up to

SUBMITTER: Bhattacharyya S 

PROVIDER: S-EPMC11420857 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature