2 papers
physics.chem-ph2025
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…
physics.chem-ph2024
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…