2 papers
cond-mat.mes-hall2025
Is the atomic quadrupole moment of a carbon atom in graphene zero?: The case for a rational definition of the properties of atoms in a molecule
Devin M. Mulvey, Kenneth D. Jordan, Alston J. Misquitta
It is generally assumed that the carbon atoms of graphitic samples and their finite analogs have sizable quadrupole moments, with the out-of-plane component ( in tr…
physics.chem-ph2024
Multi-center decomposition of molecular densities: A numerical perspective
YingXing Cheng, Eric Cancès, Virginie Ehrlacher +2
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Li…