Development of non-equilibrium Green's functions for use with full interaction in complex systems

TL;DR

This paper discusses the ongoing development of a computational code that incorporates full two-electron integrals for analyzing complex many-particle systems, enabling more accurate simulations of transport and multi-level electronic systems.

Contribution

It introduces the integration of full four-index two-electron integrals into an existing code for enhanced modeling of complex quantum systems.

Findings

Preliminary results demonstrate the code's capability for steady-state calculations.

The extension allows for modeling of atomic and molecular multi-level systems.

Future plans include further validation and application to diverse systems.

Abstract

We present an ongoing development of an existing code for calculating ground-state, steady-state, and transient properties of many-particle systems. The development involves the addition of the full four-index two electron integrals, which allows for the calculation of transport systems, as well as the extension to multi-level electronic systems, such as atomic and molecular systems and other applications. The necessary derivations are shown, along with some preliminary results and a summary of future plans for the code.