Variational calculations of excited states via direct optimization of the orbitals in DFT

• Published in: Faraday Discussions
• Main Authors: Levi, Gianluca, Ivanov, Aleksei, Jónsson, Hannes
• Other Authors: Raunvísindastofnun (HÍ), Science Institute (UI), Raunvísindadeild (HÍ), Faculty of Physical Sciences (UI), Verkfræði- og náttúruvísindasvið (HÍ), School of Engineering and Natural Sciences (UI), Háskóli Íslands, University of Iceland
• Format: Article in Journal/Newspaper
• Language: English
• Published: Royal Society of Chemistry (RSC) 2020
• Subjects: Efnafræði; Saddle Point; Iceland
• Online Access: https://hdl.handle.net/20.500.11815/2418; https://doi.org/10.1039/d0fd00064g

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...