Variational calculations of excited states via direct optimization of the orbitals in DFT
Post-print (lokagerð höfundar) A direct optimization method for obtaining excited electronic states using density functionals is presented. It involves selective convergence on saddle points on the energy surface representing the variation of the energy as a function of the electronic degrees of fre...
Published in: | Faraday Discussions |
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Main Authors: | , , |
Other Authors: | , , , , , , , |
Format: | Article in Journal/Newspaper |
Language: | English |
Published: |
Royal Society of Chemistry (RSC)
2020
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Subjects: | |
Online Access: | https://hdl.handle.net/20.500.11815/2418 https://doi.org/10.1039/d0fd00064g |