ProbeZT: Simulation of transport coefficients of molecular electronic junctions under environmental effects using Büttiker's probes

We present our in-house quantum transport package, ProbeZT. This program provides linear response coefficients: electrical and electronic thermal conductances, as well as the thermopower of molecular junctions in which electrons interact with the surrounding thermal environment. Calculations are performed based on the Büttiker probe method, which introduces decoherence, energy exchange and dissipation effects phenomenologically using virtual electrode terminals called probes. The program can realize different types of probes, each introducing various environmental effects, including elastic and inelastic scattering of electrons. The molecular system is described by an arbitrary tight-binding Hamiltonian, allowing the study of different geometries beyond simple one-dimensional wires. Applications of the program to study the thermoelectric performance of molecular junctions are illustrated. The program also has a built-in functionality to simulate electron transport in double-stranded DNA molecules based on a tight-binding (ladder) description of the junction.我们自研了一款量子输运程序包ProbeZT。该程序可计算分子结的线性响应系数：电导、电子热导以及热电势，此类分子结中电子会与周围热环境发生相互作用。本程序基于Büttiker探针法开展计算，该方法通过名为“探针”的虚拟电极端，以唯象方式引入退相干、能量交换与耗散效应。程序可实现多种类型的探针，每种探针均可引入不同的环境效应，涵盖电子的弹性与非弹性散射过程。分子体系采用任意形式的紧束缚哈密顿量进行描述，可支持对超出简单一维导线的各类几何结构开展研究。本文通过实例展示了该程序在研究分子结热电性能方面的应用。此外，该程序还内置了基于结的紧束缚（梯型）模型，用于模拟双链DNA分子中的电子输运过程。