Electron propagator theory provides a practical means of calculating electron binding
energies, Dyson orbitals, and ground‐state properties from first principles. This approach to …

Green's function (GF; electron propagator) methods represent a very useful set of tools for
direct calculation of electron detachment (ionization potentials), electron attachment …

Maximum overlap methods are effective tools for optimizing challenging ground‐and excited‐
state wave functions using self‐consistent field models such as Hartree‐Fock and Kohn …

An efficient approximation to the full configuration interaction solution can be obtained with
the density matrix renormalization group (DMRG) algorithm without a restriction to a …

Electron propagator theory is an efficient means to accurately calculating electron binding
energies and associated Dyson orbitals that is systematically improvable and easily …

An efficient method for the analytic evaluation of Fukui functions is proposed. Working
equations are derived and numerical results are used to validate the method on medium …

Core level X-ray photoemission spectra (XPS) and near edge X-ray absorption fine structure
(NEXAFS) spectra of alanine and threonine in the gas phase have been measured at the …

Linear-response time-dependent density functional theory (LR-TDDFT) for core level
spectroscopy using standard local functionals suffers from self-interaction error and a lack of …

The extended Koopmans' theorem (EKT), when combined with the second‐order Møller−
Plesset (MP2) perturbation theory through the relaxed density matrix approach [J …

Electron binding energies are computed using a truncated Taylor series where the first-order
corresponds to orbital energies. Higher-order corrections are obtained from perturbation …