Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions

arXiv:2604.04329 · physics.chem-ph, cond-mat.str-el, physics.comp-ph · Submitted 2026-04-06 · Read on arXiv

physics.chem-ph, cond-mat.str-el, physics.comp-ph

Submitted: 2026-04-06

Updated: 2026-04-06

Code: https://github.com/sissaschool/turborvb

Terminology

• Consistency — 18× in this paper · explained in 3 episodes
• Benchmark — 10× in this paper · explained in 2 episodes
• Core — 7× in this paper · explained in 2 episodes
• Ab Initio — 6× in this paper · explained in 1 episode
• Fixed-Node Diffusion Monte Carlo — 6× in this paper
• Accuracy — 4× in this paper · explained in 1 episode
• Density Functional Theory — 4× in this paper
• National Institute for Materials Science — 3× in this paper
• Benchmarking — 2× in this paper · explained in 3 episodes
• Center for Basic Research on Materials — 2× in this paper
• DFT Calculations — 2× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 2× in this paper · explained in 2 episodes
• Regularization — 2× in this paper · explained in 3 episodes
• Determinant Locality Approach — 1× in this paper
• Generalization — 1× in this paper · explained in 13 episodes

Sources

• Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems

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