Orthogonality Constrained Density Functional Theory for Electronic Excited States - Evangelista, Francesco A; Shushkov, Philip; Tully, John C (The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013)
Keywords: Adiabatic flow; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); Computation; Density functional theory; Electronic structure of atoms, molecules and their ions: theory; Electronics; Exact sciences and technology; Excitation; Ground state; Mathematical analysis; Orthogonality; Physics; Adiabatic approximation; Algorithms; Ground states; Transition energy; Electronically excited state; Density functional method; Excitation; Excited states; Charge transfer