physics.comp-ph papers | Gist.Science

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.

Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures

This study utilizes ab initio many-body perturbation theory to demonstrate that stacking perylene-based molecular crystals with monolayer transition metal dichalcogenides (MoS2 and WS2) enables tunable electronic energy level alignment and the emergence of diverse excitonic states, including hybrid and charge-transfer excitons, thereby establishing organic-inorganic van der Waals heterostructures as a versatile platform for advanced optoelectronic devices.

Aurélie Champagne, Olugbenga Adeniran, Jonah B. Haber, Antonios M. Alvertis, Zhen-Fei Liu, Jeffrey B. Neaton2026-03-03🔬 cond-mat.mtrl-sci

Predicting Crystal Structures and Ionic Conductivities in Li $_{3}$ YCl $_{6-x}$ Br $_{x}$ Halide Solid Electrolytes Using a Fine-Tuned Machine Learning Interatomic Potential

This study demonstrates that fine-tuning the Crystal Hamiltonian Graph Network (CHGNet) machine learning interatomic potential enables the accurate, low-cost prediction of crystal structures and ionic conductivities in Li $_{3}$ YCl $_{6-x}$ Br $_{x}$ halide solid electrolytes, effectively bridging the gap between computational efficiency and near-ab initio accuracy for complex solid-state battery materials.

Jonas Böhm, Aurélie Champagne2026-03-03🔬 cond-mat.mtrl-sci

Comparative Analysis of Mechanical Stability and Biomarkers of Commercial and Modified Intraocular Lens (IOL) Models: A Numerical and Experimental Approach

This study combines numerical simulations and experimental analysis to evaluate the mechanical stability of commercial and modified intraocular lenses, revealing that minor geometric changes in haptic design significantly affect performance and identifying the V4 model as the optimal structure for minimizing decentration and enhancing patient comfort.

Taner Karateke, Abdullah Mevlut Mutluel2026-03-03🔬 physics

Fast adaptive discontinuous basis sets for electronic structure

This paper presents a discontinuous Galerkin framework that enables the automatic construction of adaptive, systematically improvable basis sets for electronic structure calculations, offering chemical accuracy with favorable numerical conditioning, structured sparsity, and enhanced scalability for both Hartree-Fock and density functional theory methods.

Yulong Pan, Michael Lindsey2026-03-03⚛️ quant-ph

Study of the Molecular Level Mechanism of Nanoscale Alternating Current Electrohydrodynamic Flow

This study utilizes molecular dynamics simulations to reveal that high-frequency alternating current electrohydrodynamic flow in nanopores is driven by localized heat generation from periodic water molecule alignment, creating a net directional flow in asymmetric electrode structures through buoyancy and electrothermal forces that operate independently of ionic concentration.

Sobin Alosious, Fiach Antaw, Matt Trau, Shern R. Tee, Debra J. Searles2026-03-03🔬 cond-mat.mes-hall

Interpretable Geometry Sensitivity for Inverse Design of Integrated Photonics

This paper presents an experimentally validated, interpretable workflow that uses integrated gradients on a lightweight surrogate model to generate pixel-level sensitivity maps for inverse-designed photonic devices, effectively identifying physically meaningful high-sensitivity regions that guide fabrication-aware design optimization.

Junho Park, Taehan Kim, Mohammad Ali, Di Liang2026-03-03🔬 physics.optics

Aeroelastic Reduced-Order Model Differential Equations in Transonic Buffeting Flow

This paper presents a novel, computationally efficient nonlinear unsteady aerodynamic reduced-order model that integrates oscillator dynamics with Volterra theory to accurately reproduce complex aeroelastic shock buffet phenomena, such as lock-in, in three-dimensional transonic flows.

Michael Candon, Pier Marzocca, Earl H. Dowell2026-03-03🔬 physics

Resonating valence bond pairing energy in graphene by quantum Monte Carlo

Using real-space quantum Monte Carlo simulations, this study demonstrates that resonating-valence-bond pairing in graphene is geometry-driven, emerging only in finite-gap systems where the sample length satisfies specific symmetry conditions, with a predicted pairing energy of approximately 0.48 mHa/atom at the thermodynamic limit.

S. Azadi, A. Principi, T. D. Kühne, M. S. Bahramy2026-03-03⚛️ quant-ph

Effect of Concentration Fluctuations on Material Properties of Disordered Alloys

This paper demonstrates that standard Special Quasi-random Structure (SQS) calculations can significantly underestimate the bandgaps of disordered alloys due to wavefunction localization in rare minority configurations, and proposes a density-of-states fitting (DOSF) method to extract bandgaps from majority configurations to resolve the long-standing discrepancy between theoretical predictions and experimental results.

Han-Pu Liang, Chuan-Nan Li, Xin-Ru Tang, Xun Xu, Chen Qiu, Qiu-Shi Huang, Su-Huai Wei2026-03-03🔬 cond-mat.mtrl-sci

Symmetry breaking transforms strong to normal correlation and false metals to true insulators

The paper argues that incorporating structural, magnetic, or dipolar symmetry breaking into electronic structure calculations resolves the long-standing discrepancy where standard theories incorrectly predict transition-metal oxides as metals, demonstrating that such symmetry breaking eliminates degeneracies to naturally produce insulating states and reduces the necessity for strong correlation treatments.

Alex Zunger, Jia-Xin Xiong, John P. Perdew2026-03-03🔬 cond-mat.mtrl-sci

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