Physics – Chemical Physics
Scientist
Physics
Chemical Physics
Scientist
Department of Chemistry, McMaster University, Hamilton, Canada
Exact Ionization Potentials from Wavefunction Asymptotics: The Extended Koopmans' Theorem, Revisited
Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
High-accuracy ab-initio quantum chemistry by means of an SU(2) x U(1) invariant matrix product state Ansatz: the static second hyperpolarizability
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
On the thermodynamical analogy in spin-polarized density functional theory
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