upward

Tight-binding approaches

P Tipirneni, V Jindal, M Janik, S Milner, Tight binding models accurately predict band structures for copolymer semiconductors, PCCP 22, 19659 (2020)

Y Imamura, M Tashiro, M Katouda, M Hada, Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Huckel theory, CPL 707, 44 (2018)

Y Imamura, M Tashiro, M Katouda, M Hada, Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics, JPCC 121, 28275 (2017)

R Binder, S Romer, J Wahl, I Burghardt, An analytic mapping of oligomer potential energy surfaces to an effective Frenkel model, JCP 141, 014101 (2014)

D McMahon, A Troisi, An ad hoc tight binding method to study the electronic structure of semiconducting polymers, CPL 480, 210 (2009)

I Ivanov, B F Gherman, D Yaron, Comparison of the INDO band structures of polyacetylene, polythiophene, polyfuran, and polypyrrole, Synthetic Metals 116, 111 (2001)

ML-based parameterization

T Zubatiuk, B Nebgen, N Lubbers, J Smith, R Zubatyuk, G Zhou, C Koh, K Barros, O Isayev, S Tretiak, Machine learned Huckel theory: Interfacing physics and deep neural networks, JCP 154, 244108 (2021)

Z Wang, S Ye, H Wang, J He, Q Huang, S Chang, Machine learning method for tight-binding Hamiltonian parameterization from ab-initio band structure, npj Computational Materials 7, 11 (2021)

H Li, C Collins, M Tanha, G J Gordon, D J Yaron, A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians, JCTC 14, 5764 (2018)

Excited states

S Grimme, C Bannwarth, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB), JCP 145, 054103 (2016)

H Li, C Wu, S V Malinin, S Tretiak, V Y Chernyak, Excited states of donor and acceptor substituted conjugated oligomers: a perspective from the exciton scattering approach, JPCL 1, 3396 (2010)

H Li, S Malinin, S Tretiak, V Chernyak, Exciton scattering approach for branched conjugated molecules and complexes. IV. Transition dipoles and optical spectra, JCP 132, 124103 (2010)

C Wu, S Malinin, S Tretiak, V Chernyak, Exciton scattering approach for branched conjugated molecules and complexes. III. Applications, JCP 129, 174113 (2008)

C Wu, S Malinin, S Tretiak, V Chernyak, Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations, JCP 129, 174112 (2008)

C Wu, S Malinin, S Tretiak, V Chernyak, Exciton scattering approach for branched conjugated molecules and complexes. I. Formalism, JCP 129, 174111 (2008)

C Wu, S Tretiak, V Y Chernyak, Excited states and optical response of a donor-acceptor substituted polyene: A TD-DFT study, CPL 433, 305 (2007)

T Pedersen, Density-functional-based tight-binding calculation of excitons in conjugated polymers, PRB 69, 075207 (2004)