Computational physics bridges the gap between abstract theory and real-world observation by using powerful computers to solve complex physical problems. This field allows scientists to simulate everything from the collision of subatomic particles to the swirling dynamics of galaxies, offering insights that traditional experiments alone cannot provide.

On Gist.Science, we continuously process every new preprint in this category from arXiv to make these breakthroughs accessible to everyone. Each entry is accompanied by both a clear, plain-language explanation and a detailed technical summary, ensuring that researchers and curious readers alike can grasp the significance of the latest findings without getting lost in dense equations.

Below are the latest papers in computational physics, curated to keep you at the forefront of this rapidly evolving discipline.

Infinite Boundary Terms and Pairwise Interactions: A Unified Framework for Periodic Coulomb Systems

This paper presents a unified framework for calculating electrostatic energy and pressure in periodic Coulomb systems by introducing infinite boundary terms and effective pairwise interactions, which allow the treatment of both neutral and non-neutral systems with point charges and continuous charge distributions using a formulation analogous to isolated systems.

Yihao Zhao, Zhonghan Hu2026-03-03🔬 physics

Nuclear Schiff moment of fluorine isotope 19^{19}F

This study presents the first *ab initio* calculation of the nuclear Schiff moment for the 19^{19}F isotope using the no-core shell model, which, when combined with quantum chemistry calculations and experimental data on HfF+^+, establishes the first experimental bound on this moment and its associated pion-nucleon-nucleon coupling constants.

Kia Boon Ng, Stephan Foster, Lan Cheng, Petr Navratil, Stephan Malbrunot-Ettenauer2026-03-03⚛️ nucl-th

Enhanced Sampling in the Age of Machine Learning: Algorithms and Applications

This review comprehensively examines how machine learning techniques, particularly in constructing collective variables, optimizing biasing schemes, and leveraging reinforcement and generative learning, are transforming enhanced sampling methods to overcome timescale limitations in molecular dynamics simulations across diverse applications.

Kai Zhu, Enrico Trizio, Jintu Zhang, Renling Hu, Linlong Jiang, Tingjun Hou, Luigi Bonati2026-03-03🔬 physics

Advancing Universal Deep Learning for Electronic-Structure Hamiltonian Prediction of Materials

This paper introduces NextHAM, a universal deep learning framework combining a novel E(3)-symmetric Transformer architecture and a zeroth-step Hamiltonian correction strategy, alongside a large-scale benchmark dataset (Materials-HAM-SOC), to achieve highly accurate and efficient prediction of electronic-structure Hamiltonians across diverse materials while explicitly accounting for spin-orbit coupling effects.

Shi Yin, Zujian Dai, Xinyang Pan, Lixin He2026-03-03🔬 cond-mat.mtrl-sci