Fast Methods For Multisite Charge Transfer Processes I: Constrained, State Averaged CASSCF(1,M) and CASSCF(2M-1,M) SimulationsWe design a dynamically-weighted state-averaged constrained CASSCF to treat electrons or holes moving between n molecular fragments (where n can be larger than 2). Within such a…Tian Qiu, Joseph E. Subotnik·Aug 28, 2025SaveLearn
Kinetic Turing Instability and Emergent Spectral Scaling in Chiral Active TurbulenceThe spontaneous emergence of coherent structures from chaotic backgrounds is a hallmark of active biological swarms. We investigate this self-organization by simulating an ensemble of polar chiral…Magnus F Ivarsen·Aug 28, 2025SaveLearn
Self-consistent clustering analysis for homogenisation of heterogeneous platesThis work introduces a reduced-order model for plate structures with periodic micro-structures by coupling self-consistent clustering analysis (SCA) with the Lippmann-Schwinger equation, enabling…Menglei Li, Haolin Li, Bing Wang et al.·Aug 28, 2025SaveLearn
Current-Driven Symmetry Breaking and Spin-Orbit Polarization in Chiral WiresThe spin dynamics of electrons in chiral molecular systems remain a topic of intense interest, particularly regarding whether geometric chirality inherently induces spin polarization in…Uiseok Jeong, Daniel Hill, Esmaeil Taghizadeh Sisakht et al.·Aug 27, 2025SaveLearn
Boltz-ABFE: Free Energy Perturbation without Crystal StructuresFree energy perturbation (FEP) is considered the gold-standard simulation method for estimating small molecule binding affinity, a quantity of vital importance to drug discovery. The accuracy of FEP…Stephan Thaler, Zhiyi Wu, William G. Glass et al.·Aug 26, 2025SaveLearn
Molecular polariton dynamics in realistic cavitiesThe large number of degrees of freedom involved in polaritonic chemistry processes considerably restricts the systems that can be described by any ab initio approach, due to the resulting high…Carlos M. Bustamante, Franco P. Bonafé, Maxim Sukharev et al.·Aug 26, 2025SaveLearn
Spin Freezing in Oscillator Ising Machines: When Second Harmonic Injection Impedes ComputationSecond harmonic injection (SHI) has emerged as a critical mechanism in enabling networks of coupled oscillators to function as Oscillator Ising Machines (OIMs), capable of minimizing the Ising…Malihe Farasat, E. M. H. E. B. Ekanayake, Nikhil Shukla·Aug 26, 2025SaveLearn
An RBF-based method for computational electromagnetics with reduced numerical dispersionThe finite difference time domain method is one of the simplest and most popular methods in computational electromagnetics. This work considers two possible ways of generalising it to a meshless…Andrej Kolar-Požun, Gregor Kosec·Aug 25, 2025SaveLearn
Stochastic Backscatter Model for Unstructured SolversThe Stochastic Backscatter Model involves the generation of a set of random variables characterised by prescribed correlations in space and time. These variables are obtained by smoothing an…Angelo Passariello·Aug 25, 2025SaveLearn
Global Forecasting of Tropical Cyclone Intensity Using Neural Weather ModelsNumerical Weather Prediction (NWP) models that integrate coupled physical equations forward in time are the traditional tools for simulating atmospheric processes and forecasting weather. With recent…Milton Gomez, Louis Poulain--Auzeau, Alexis Berne et al.·Aug 25, 2025SaveLearn
Monitoring, assessment and numerical analysis of the masonry bridge pier defectsThe paper thoroughly analyses the significant cracking on the newly refurbished masonry bridge pier in Lovosice. The cracks of width up to 15 mm appeared shortly after the reconstruction of the…Pavel Ryjáček, Christos Mourlas, David Čítek·Aug 23, 2025SaveLearn
The non-contact assessment of the bridge expansion jointThe aim of the paper is to provide information on a newly developed design methodology for the evaluation of bridge expansion joints with respect to their noise emission and overall technical…Pavel Ryjáček, Kirill Golubiatnikov, Ondřej Simon et al.·Aug 23, 2025SaveLearn
Investigation of particle dynamics and classification mechanism in a spiral jet mill through computational fluid dynamics and discrete element methodsPredicting the outcome of jet-milling based on the knowledge of process parameters and starting material properties is a task still far from being accomplished. Given the technical difficulties in…Simone Bnà, Raffaele Ponzini, Mirko Cestari et al.·Aug 22, 2025SaveLearn
Application of a Pressured-Based OpenFOAM Solver for Rotating Detonation EnginesThis study aims to develop a simulation framework for rotating detonation engines (RDEs) using multicomponentFluid solver in OpenFOAM v12 and to demonstrate reducing the computational costs by…Keunjae Kwak, Hyoungwoo Kim, Je Ir Ryu et al.·Aug 22, 2025SaveLearn
Training a Foundation Model for Materials on a BudgetFoundation models for materials modeling are advancing quickly, but their training remains expensive, often placing state-of-the-art methods out of reach for many research groups. We introduce…Teddy Koker, Mit Kotak, Tess Smidt·Aug 22, 2025SaveLearn
graph framework: A Domain Specific Compiler for Building Physics ApplicationsModern supercomputers are increasingly relying on Graphic Processing Units (GPUs) and other accelerators to achieve exa-scale performance at reasonable energy usage. The challenge of exploiting these…M. Cianciosa, D. Batchelor, W. Elwasif·Aug 21, 2025SaveLearn
Coupled Continuous-Discontinuous Galerkin Finite Element Solver for Compound Flood SimulationsSeveral recent tropical cyclones, e.g., Hurricane Harvey (2017), have lead to significant rainfall and resulting runoff. When the runoff interacts with storm surge, the resulting floods can be…Chayanon Wichitrnithed, Eirik Valseth, Shintaro Bunya et al.·Aug 21, 2025SaveLearn
Pseudo-spectral model of elastic-wave propagation through toothed-whale head anatomy, and implications for biosonarThe sound-localization and, in particular, biosonar system of toothed whales is exceptionally performant. How this is achieved is not clear, given that: (i) toothed whales have no pinnae; (ii) while…Fawad Ali, Carlos García A., Aida Hejazi-Nooghabi et al.·Aug 21, 2025SaveLearn
Investigating the sliding behavior of graphene nanoribbonsThis work presents a Euler-Bernoulli beam finite element (FE) model to study the interlayer interaction mechanics of graphene nanoribbon (GNR) over a graphene substrate. The FE model is calibrated…Gourav Yadav, Aningi Mokhalingam, Roger A. Sauer et al.·Aug 21, 2025SaveLearn
The CP2K Program Package Made SimpleCP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and…Marcella Iannuzzi, Jan Wilhelm, Frederick Stein et al.·Aug 21, 2025SaveLearn
Bridging the Analog and the Probabilistic Computing Divide: Configuring Oscillator Ising Machines as P-bit EnginesOscillator Ising Machines (OIMs) and probabilistic bit (p-bit)-based computing platforms have emerged as promising paradigms for tackling complex combinatorial optimization problems. Although…E. M. Hasantha Ekanayake, Nikhat Khan, Nikhil Shukla·Aug 21, 2025SaveLearn
Deep learning for the semi-classical limit of the Schr\"odinger equationIn this paper, we integrate neural networks and Gaussian wave packets to numerically solve the Schr\"odinger equation with a smooth potential near the semi-classical limit. Our focus is not only on…Jizu Huang, Rukang You, Tao Zhou·Aug 21, 2025SaveLearn
GEN2: A Generative Prediction-Correction Framework for Long-time Emulations of Spatially-Resolved Climate ExtremesAccurately quantifying the increased risks of climate extremes requires generating large ensembles of climate realization across a wide range of emissions scenarios, which is computationally…Mengze Wang, Benedikt Barthel Sorensen, Themistoklis Sapsis·Aug 21, 2025SaveLearn
Residence-time theory applied to circulating-fuel reactors: zero-power analysisCirculating-fuel reactors (CFRs) lose reactivity when delayed-neutron precursors (DNPs) drift out of the core and may regain part of it when the fuel re-enters the core. This paper formulates a…Lubomír Bureš·Aug 20, 2025SaveLearn
Very High-order Compact Gas-kinetic Scheme With Discontinuity Feedback FactorThis paper presents a robust and efficient very high-order scheme for compressible flow simulation, addressing critical limitations of existing high-order methods. The proposed scheme combines the…Junlei Mu, Hong Zhang, Xing Ji et al.·Aug 19, 2025SaveLearn