148 citations · 729 across the 22 of their papers we have counts for
10 papers · 1 filter
Spin-Generator Coordinate Method for Electronic Structure
Amir Ayati, Hugh G. A. Burton, Patrick Bultinck +1
We present a new application of the Generator Coordinate Method (GCM) as an electronic structure method for strong electron correlation in molecular systems. We identify spin fluct…
Can the electron density be interpreted information-theoretically? A critical analysis using quantum information theory
Guillaume Acke, Daria Van Hende, Ruben Van der Stichelen +1
Many quantum chemical similarity measures have been derived and substantiated by applying concepts and quantities from information theory to the electron density. To justify the us…
Near-exact treatment of seniority-zero ground and excited states with a Richardson-Gaudin mean-field
Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset +4
Eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian, Richardson-Gaudin (RG) states, are used as a variational wavefunction Ansatz for strongly-correlated electronic s…
Richardson-Gaudin mean-field for strong correlation in quantum chemistry
P. A. Johnson, C. -É. Fecteau, F. Berthiaume +8
Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This…
Maximum Probability Domains for Hubbard Models
Guillaume Acke, Stijn De Baerdemacker, Pieter W. Claeys +4
The theory of Maximum Probability Domains (MPDs) is formulated for the Hubbard model in terms of projection operators and generating functions for both exact eigenstates as well as…
Fast density-matrix based partitioning of the energy over the atoms in a molecule consistent with the Hirshfeld-I partitioning of the electron density
Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck +3
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert sp…
Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic…
Partitioning of the molecular density matrix over atoms and bonds
Diederik Vanfleteren, Dimitri Van Neck, Patrick Bultinck +2
A double-index atomic partitioning of the molecular first-order density matrix is proposed. Contributions diagonal in the atomic indices correspond to atomic density matrices, wher…
Exact Ionization Potentials from Wavefunction Asymptotics: The Extended Koopmans' Theorem, Revisited
Diederik Vanfleteren, Dimitri Van Neck, Paul W. Ayers +2
A simple explanation is given for the exactness of the extended Koopmans' theorem for computing the removal energy of any many-electron system to the lowest-energy ground state ion…
Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior
Brecht Verstichel, Helen van Aggelen, Dimitri Van Neck +2
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is im…