upward

Excited states

Benchmarks

M Schreiber, M R Silva-Junior, S P A Sauer, W Thiel, Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3, JCP 128, 134110 (2008)

TDDFT

E Oliveira, J Roldao, B Milian-Medina, F Lavarda, J Gierschner, Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series, CPL 645, 169 (2016)

H Sun, C Zhong, J L Bredas, Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence, JCTC 11, 8, 3851 (2015)

J S Sears, T Koerzdoerfer, C R Zhang, J L Bredas, Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals, JCP 135, 151103 (2011)

J Tao, S Tretiak, J Zhu, Prediction of excitation energies for conjugated polymers using time-dependent density functional theory, PRB 80, 235110 (2009)

R J Magyar, S Tretiak, Dependence of spurious charge-transfer excited states on orbital exchange in TDDFT: large molecules and clusters, JCTC 3, 976 (2007)

K Igumenshchev, S Tretiak, V Chernyak, Excitonic effects in a time-dependent density functional theory, JCP 127, 114902 (2007)

S Tretiak, K Igumenshchev, V Chernyak, Exciton sizes of conducting polymers predicted by time-dependent density functional theory, PRB 71, 033201 (2005)

Beyond TDDFT

S Sharifzadeh, Many-body perturbation theory for understanding optical excitations in organic molecules and solids, JPCM 30, 153002 (2018)

L Kronik, J B Neaton, Excited-State Properties of Molecular Solids from First Principles, ARPC 67, 587 (2016)

Screening and prediction

J Green, E Fuemmeler, T Hele, Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications, JCP 156, 180901 (2022)

C Lu, Q Liu, Q Sun, C Hsieh, S Zhang, L Shi, C Lee, Deep Learning for Optoelectronic Properties of Organic Semiconductors, JPCC 124, 7048 (2020)