🔬 Category

physics.comp-ph

903 papers

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.

Screened second-order exchange in the uniform electron gas: exact reduction, a single-pole reference model and asymptotic analysis

This paper derives an exact reduction of the screened second-order exchange (SOSEX) energy in the uniform electron gas to a triple integral for a specific one-pole screened interaction model, analyzes its asymptotic behavior to constrain the analytic form of screened-exchange corrections, and provides a diagrammatically justified foundation for constructing beyond-RPA functionals.

Fumihiro Imoto2026-03-25🔬 physics

Reaching for the performance limit of hybrid density functional theory for molecular chemistry

This paper introduces a systematic protocol combining constraint enforcement, flexible functional forms, and modern optimization to develop the COACH functional, a range-separated hybrid meta-GGA that achieves superior accuracy and transferability across molecular benchmarks while highlighting the need for nonlocal information to overcome current performance limits.

Jiashu Liang, Martin Head-Gordon2026-03-25🔬 physics

Predicting the suitability of photocatalysts for water splitting using Koopmans spectral functionals: The case of TiO2_2 polymorphs

This paper demonstrates that a computationally efficient workflow combining DFT interface calculations with Koopmans spectral functionals can accurately predict the band structures and level alignments of rutile, anatase, and brookite TiO2_2, offering a promising strategy for screening novel photocatalysts for water splitting.

Marija Stojkovic, Edward Linscott, Nicola Marzari2026-03-24🔬 cond-mat.mtrl-sci

Beyond Static Models: Hypernetworks for Adaptive and Generalizable Forecasting in Complex Parametric Dynamical Systems

This paper introduces PHLieNet, a hypernetwork framework that learns a latent embedding of system parameters to dynamically generate weights for a forecasting network, thereby enabling superior generalization and smooth interpolation across diverse parametric regimes in complex dynamical systems compared to existing state-of-the-art methods.

Pantelis R. Vlachas, Konstantinos Vlachas, Eleni Chatzi2026-03-24🌀 nlin

Physics Enhanced Deep Surrogates for the Phonon Boltzmann Transport Equation

This paper introduces Physics-Enhanced Deep Surrogates (PEDS), a data-efficient framework combining a differentiable Fourier solver with a neural network and active learning to accurately and rapidly solve the Phonon Boltzmann Transport Equation across ballistic and diffusive regimes, thereby enabling practical inverse design of nano-scale thermal materials with significantly reduced training data requirements.

Antonio Varagnolo, Giuseppe Romano, Raphaël Pestourie2026-03-24🔬 physics

SimulCost: A Cost-Aware Benchmark and Toolkit for Automating Physics Simulations with LLMs

SimulCost introduces the first cost-aware benchmark and toolkit for evaluating LLMs in physics simulations, revealing that while multi-round agent interactions improve accuracy over single-round attempts, they remain less efficient and more expensive than traditional parameter scanning methods.

Yadi Cao, Sicheng Lai, Jiahe Huang, Yang Zhang, Zach Lawrence, Rohan Bhakta, Izzy F. Thomas, Mingyun Cao, Chung-Hao Tsai, Zihao Zhou, Yidong Zhao, Hao Liu, Alessandro Marinoni, Alexey Arefiev, Rose Yu2026-03-24🔬 physics