Computing electron overlap integrals for Gausslet orbitals on cubic lattices

arXiv:2609.39176 · physics.chem-ph, physics.comp-ph, quant-ph · Submitted 2026-09-30 · Read on arXiv

physics.chem-ph, physics.comp-ph, quant-ph

Submitted: 2026-09-30

Updated: 2026-10-05

Code: https://github.com/qc-tum/gausslectronitegrate

Terminology

• Accuracy — 1× in this paper · explained in 1 episode
• Benchmark — 1× in this paper · explained in 2 episodes
• Core — 1× in this paper · explained in 2 episodes
• Quantization — 1× in this paper · explained in 12 episodes

Sources

• Angular Gausslets

Related papers

• Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
• Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
• Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems
• Pushing the accuracy of on-top functionals with agent-driven supervised learning
• Scaling Machine Learning Interatomic Potentials with Mixtures of Experts
• Localized intrinsic bond orbitals decode correlated charge migration dynamics