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GREEN: Embedding Framework for Quantum Many-Body Simulations

ORAL

Abstract

We present the quantum embedding and post-processing modules of the open-source software package GREEN. GREEN is designed for the simulation of molecular and solid quantum systems, including weak-coupling electronic structures and embedding systems, within the framework of finite-temperature Green's functions. It supports fully self-consistent GW and second-order perturbation theory as well as self-energy embedding calculations for electronic structure problems. Additionally, GREEN offers a set of post-processing utilities for analytical continuation, Mulliken analysis, and Wannier interpolation.

Publication: Sergei Iskakov, Chia-Nan Yeh, Pavel Pokhilko, Yang Yu, Lei Zhang, Gaurav Harsha, Vibin Abraham, Ming Wen, Munkhorgil Wang, Jacob Adamski, Tianran Chen, Emanuel Gull, Dominika Zgid, "Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids", Computer Physics Communications, Volume 306, 2025, 109380.

Presenters

  • Sergei Iskakov

    University of Michigan

Authors

  • Sergei Iskakov

    University of Michigan

  • Emanuel C Gull

    University of Michigan