Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules.
Yixiang X. CaoThomas HughesDave GiesenMathew D. HallsAlexander GoldbergTati Reddy VadicherlaG. Madhavi SastryBhargav PatelWoody ShermanAndrew L. WeismanRichard A. FriesnerPublished in: J. Comput. Chem. (2016)