PreprintarXiv licencearXiv
Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
Abstract
We implement the Becke weight for atom A (wA) 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 ≠ 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.
Related
- Structure- and Temperature-Dependent Modulation of the Partitioning of Medium-Chain Fatty Acids and Lipid-Related Volatiles by Dissolved Carbon Dioxide
- VIBE-QC: an open-source, general-purpose electronic-structure code for molecules and solids developed with generative AI
- Electronic Descriptors Lower Oxygen-Vacancy Formation-Energy Error Relative to Crystal Structure Alone in Non-Magnetic Oxides
- Electronic Structure, Bonding Topology, and Photophysical Properties of the Low-Valent Beryllium Cluster CpBe2NO: A Multireference and Real-Space Wavefunction Analysis
- Synthetic Mechanism of a Fe(II) N -Heterocyclic Carbene Bidentate Complex Revealed by Electronic Structure Methods
BibTeX
@misc{curlee2026communication,
title = {{Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory}},
author = {Ben Curlee and Zheng Pei and Xinchun Wu and Titouan Duston and Todd J. Martinez and Yihan Shao and Joseph E. Subotnik},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.31471},
eprint = {2609.31471},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.31471},
}
RIS
TY - UNPB
TI - Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory
AU - Ben Curlee
AU - Zheng Pei
AU - Xinchun Wu
AU - Titouan Duston
AU - Todd J. Martinez
AU - Yihan Shao
AU - Joseph E. Subotnik
PY - 2026
DA - 2026/09/25
PB - arXiv
DO - 10.48550/arxiv.2609.31471
UR - https://arxiv.org/abs/2609.31471
AB - 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 ≠ 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.
ER -