Orthogonality Constrained Density Functional Theory for Electronic Excited States

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 117; no. 32; pp. 7378 - 7392
• Main Authors: Evangelista, Francesco A, Shushkov, Philip, Tully, John C
• Format: Journal Article
• Language: English
• Published: Washington, DC American Chemical Society 15.08.2013
• Subjects: 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

We report a novel scheme for computing electronic excitation energies within the framework of density functional theory (DFT) based on a time-independent variational formulation of DFT. The excited state density functional is recast as a Kohn–Sham functional, which is further simplified by an adiaba...