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physics.chem-ph2018
Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation
Killian Deur, Emmanuel Fromager
Gross-Oliveira-Kohn density-functional theory (GOK-DFT) for ensembles is the DFT analog of state-averaged wavefunction-based (SA-WF) methods. In GOK-DFT, the state-averaged (so-cal…
physics.chem-ph2017
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states
Md. Mehboob Alam, Killian Deur, Stefan Knecht +1
The extrapolation technique of Savin [J. Chem. Phys. 140, 18A509 (2014)], which was initially applied to range-separated ground-state-density-functional Hamiltonians, is adapted in…