The AbinitioD$\Gamma$A Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory

TL;DR

The AbinitioDΓA Project v1.0 introduces a computational method that extends dynamical mean-field theory to include non-local correlations for realistic material simulations, with an accessible software package.

Contribution

It presents the AbinitioDΓA algorithm, its implementation details, and provides an open-source software package for advanced materials calculations.

Findings

Enables realistic materials simulations with non-local correlations

Extends beyond GW and DMFT methods

Provides a publicly available software package

Abstract

The ab initio extension of the dynamical vertex approximation (D$\Gamma$A) method allows for realistic materials calculations that include non-local correlations beyond $GW$ and dynamical mean-field theory. Here, we discuss the AbinitioD$\Gamma$A algorithm, its implementation and usage in detail, and make the program package available to the scientific community.