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Browsing Háskóli Íslands by Author "Ivanov, Aleksei"
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(2021-04-09)Direct optimization methods for the calculation of ground and excited electronic states are presented for both total density and orbital-density-dependent functionals. The methods have been developed for various types of basis sets including localized ... -
(Royal Society of Chemistry (RSC), 2020-06)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 ...
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