The particle-hole map: Formal derivation and numerical implementation

Visualisation of charge-transfer excitations in donor–acceptor molecules using the particle–hole map: a case study

(2016) Yonghui Li et al.   MOLECULAR PHYSICS

Time-dependent Dyson orbital theory

(2016) O. V. Gritsenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transition matrices and orbitals from reduced density matrix theory

(2015) Thibaud Etienne   JOURNAL OF CHEMICAL PHYSICS

Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters

(2015) Stefanie A. Mewes et al.   JOURNAL OF CHEMICAL PHYSICS

The Particle–Hole Map: A Computational Tool To Visualize Electronic Excitations

(2015) Yonghui Li et al.   Journal of Chemical Theory and Computation

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

(2014) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures

(2014) Stefanie A. Bäppler et al.   PHYSICAL REVIEW A

Quasiparticle spectra, absorption spectra, and excitonic properties of NaI andSrI2from many-body perturbation theory

(2014) Paul Erhart et al.   PHYSICAL REVIEW B

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations

(2012) Felix Plasser et al.   Journal of Chemical Theory and Computation

Time-dependent transition density matrix

(2011) Yonghui Li et al.   CHEMICAL PHYSICS

Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics

(2011) David A. Mazziotti   CHEMICAL REVIEWS