upward

Excited states

D Hait, M Head-Gordon, Orbital Optimized Density Functional Theory for Electronic Excited States, JPCL 12, 4517 (2021)

D Casanova, A I Krylov, Spin-flip methods in quantum chemistry, PCCP 22, 4326 (2020)

H Lischka, D Nachtigallova, A Aquino, P Szalay, F Plasser, F Machado, M Barbatti, Multireference Approaches for Excited States of Molecules, CR 118, 7293 (2018)

V Turkowski, T S Rahman, Nonadiabatic time-dependent spin-density functional theory for strongly correlated systems, JPC 26, 022201 (2014)

A Dreuw, M Head-Gordon, Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules, CR 105, 4009 (2005)

R L Martin, Natural transition orbitals, JCP 118, 4775 (2003)

S Tretiak, S Mukamel, Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules, CR 102, 3171 (2002)

R Singh, B M Deb, Developments in excited-state density functional theory, PR 311, 47 (1999)


T Gould, D Kooi, P Gori-Giorgi, S Pittalis, Electronic Excited States in Extreme Limits via Ensemble Density Functionals, PRL 130, 106401 (2023)

F Plasser, TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations, JCP 152, 084108 (2020)

G M J Barca, A T B Gilbert, P M W Gill, Simple Models for Difficult Electronic Excitations, JCTC 14, 1501 (2018)

W Liu, B Lunkenheimer, V Settels, B Engels, R Fink, A Kohn, A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems, JCP 143, 084106 (2015)

T Kowalczyk, T Tsuchimochi, P Chen, L Top, T Van Voorhis, Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach, JCP 138, 164101 (2013)

S Grimme, A simplified Tamm-Dancoff density functional approach for the electronic excitation spectra of very large molecules, JCP 138, 244104 (2013) – simplified TDA-DFT

S Grimme, Density functional calculations with configuration interaction for the excited states of molecules, CPL 259, 128 (1996) – DFT-SCI

M Kasha, Characterization of electronic transitions in complex molecules, Discussions of the Faraday Society 9, 14 (1950)

Infinite systems

K Xie, X Li, T Cao, Theory and Ab Initio Calculation of Optically Excited States - Recent Advances in 2D Materials, AM 33, 1904306 (2019)