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libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

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journal contribution
posted on 14.01.2022, 09:43 by Felix PlasserFelix Plasser, Anna I Krylov, Andreas Dreuw
An open-source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post-processing excited-state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited-state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many-body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum-chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases.

Funding

National Science Foundation (CHE-1856342, for response NTOs

Department of Energy(DE-SC0018910, for spin–orbit NTOs)

History

School

  • Science

Department

  • Chemistry

Published in

WIREs Computational Molecular Science

Publisher

Wiley

Version

VoR (Version of Record)

Rights holder

© the Authors

Publisher statement

This is an Open Access Article. It is published by Wiley under the Creative Commons Attribution-NonCommercial 4.0 International Licence (CC BY-NC). Full details of this licence are available at: https://creativecommons.org/licenses/by-nc/4.0/

Acceptance date

01/12/2021

Publication date

2022-01-12

ISSN

1759-0876

eISSN

1759-0884

Language

en

Depositor

Dr Felix Plasser. Deposit date: 13 January 2022