adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods

TL;DR

adcc is a flexible, high-speed toolkit combining Python and C++ for rapid development and application of algebraic-diagrammatic construction methods in excited state calculations, with extensive external package integration.

Contribution

It introduces a versatile, modular toolkit that simplifies ADC method development and connects seamlessly with various quantum chemistry packages.

Findings

Supports ADC methods up to third order in perturbation theory

Includes core-valence separation and spin-flip variants

Enables use of restricted or unrestricted Hartree-Fock references

Abstract

ADC-connect (adcc) is a hybrid python/C++ module for performing excited state calculations based on the algebraic-diagrammatic construction scheme for the polarisation propagator (ADC). Key design goal is to restrict adcc to this single purpose and facilitate connection to external packages, e.g., for obtaining the Hartree-Fock references, plotting spectra, or modelling solvents. Interfaces to four self-consistent field codes have already been implemented, namely pyscf, psi4, molsturm, and veloxchem. The computational workflow, including the numerical solvers, are implemented in python, whereas the working equations and other expensive expressions are done in C++. This equips adcc with adequate speed, making it a flexible toolkit for both rapid development of ADC-based computational spectroscopy methods as well as unusual computational workflows. This is demonstrated by three examples. Presently, ADC methods up to third order in perturbation theory are available in adcc, including the respective core-valence separation and spin-flip variants. Both restricted or unrestricted Hartree-Fock references can be employed.