Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
Year: 2026
Type: preprint
Abstract: We implement the Becke weight for atom A ($w_A$) as the partitioning scheme needed for phase space electronic structure theory. We show that this ansatz can lead to very efficient electronic structure calculations at nonzero nuclear momentum ($P \ne 0$). We further show that using Becke weights leads to efficient VCD calculations that are very stable with respect to basis set size. We hypothesize that, as far as quantum chemistry simulations in an atomic orbitals basis, the choice of Becke weights as a partitioning scheme will be adopted for all future phase space electronic structure calculations in an atomic orbital basis, as theorists learn to efficiently simulate coupled nuclear electronic dynamics through a new framework.
Source: arXiv (Cornell University)
Institutions: Princeton University, Brandeis University, Stanford University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7214609204