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A local similarity transformed equation of motion approach for calculating excited states
Author(s) -
Izsák Róbert
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26327
Subject(s) - coupled cluster , similarity (geometry) , variety (cybernetics) , equations of motion , perspective (graphical) , motion (physics) , excitation , excited state , cluster (spacecraft) , statistical physics , computer science , physics , classical mechanics , artificial intelligence , quantum mechanics , molecule , image (mathematics) , programming language
The efficient and accurate calculation of excitation energies and properties for large molecular systems remains a challenge. In this perspective, local implementation of the similarity‐transformed equation of motion‐coupled cluster method will be briefly outlined, and its current uses and future potentials will be shortly summarized. The available calculations using this new method suggest that it can be applied to a variety of large systems, for which it delivers accurate results.