PyFR v2.0.3: Towards Industrial Adoption of Scale-Resolving SimulationsPyFR is an open-source cross-platform computational fluid dynamics framework based on the high-order Flux Reconstruction approach, specifically designed for undertaking high-accuracy scale-resolving…Freddie D. Witherden, Peter E. Vincent, Will Trojak et al.·Aug 29, 2024SaveLearn
Studies of the Fermi-Hubbard Model Using Quantum ComputingThe use of quantum computers to calculate the ground state (lowest) energies of a spin lattice of electrons described by the Fermi-Hubbard model of great importance in condensed matter physics has…Adam Prokofiew, Nidhish Sharma, Steven Schnetzer·Aug 28, 2024SaveLearn
The Importance of Learning without Constraints: Reevaluating Benchmarks for Invariant and Equivariant Features of Machine Learning Potentials in Generating Free Energy LandscapesMachine-learned interatomic potentials (MILPs) are rapidly gaining interest for molecular modeling, as they provide a balance between quantum-mechanical level descriptions of atomic interactions and…Gustavo R. Pérez-Lemus, Yinan Xu, Yezhi Jin et al.·Aug 28, 2024SaveLearn
Classifying acoustic cavitation with machine learning trained on multiple physical modelsAcoustic cavitation threshold charts are used to map between acoustic parameters (mainly intensity and frequency) and different regimes of acoustic cavitation. The two main regimes are transient…Trinidad Gatica, Elwin van 't Wout, Reza Haqshenas·Aug 28, 2024SaveLearn
Deep potential for interaction between hydrated Cs+ and grapheneThe influence of hydrated cation-π interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential…Yangjun Qin, Liuhua Mu, Xiao Wan et al.·Aug 28, 2024SaveLearn
Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical ShiftsThe study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is…Fanjie Xu, Wentao Guo, Feng Wang et al.·Aug 28, 2024SaveLearn
Palabos Turret: A Particle-Resolved Numerical Framework for Settling Dynamics of Arbitrary-Shaped ParticlesParticles transported in fluids are everywhere, occurring for example in indoor air, the atmosphere, the oceans, and engineering applications. In this study, a novel three-dimensional numerical…Taraprasad Bhowmick, Jonas Latt, Yong Wang et al.·Aug 27, 2024SaveLearn
Simulation of atom trajectories in the original Stern-Gerlach experimentFollowing a comprehensive analysis of the historical literature, we model the geometry of the Sternx2013Gerlach experiment to numerically calculate the magnetic field using the…Faraz Mostafaeipour, S. Suleyman Kahraman, Kelvin Titimbo et al.·Aug 26, 2024SaveLearn
Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theoryAn efficient approach to calculate approximate pure-state and transition reduced density matrices in the framework of the multireference relativistic Fock-space coupled cluster (FS CC) theory is…Alexander V. Oleynichenko, Andrei Zaitsevskii, Leonid V. Skripnikov et al.·Aug 22, 2024SaveLearn
Spin relaxation in graphite due to spin-orbital-phonon interaction from first-principles density-matrix approachWe predict "intrinsic" spin relaxation times (T1) of graphite due to spin-orbit-phonon interaction, i.e., the combination of spin-orbit coupling and electron-phonon interaction, using our…Junqing Xu·Aug 22, 2024SaveLearn
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potentialThe magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical properties at the…Salvatore Romano, Pablo Montero de Hijes, Matthias Meier et al.·Aug 21, 2024SaveLearn
Monte Carlo Physics-informed neural networks for multiscale heat conduction via phonon Boltzmann transport equationThe phonon Boltzmann transport equation (BTE) is widely used for describing multiscale heat conduction (from nm to μm or mm) in solid materials. Developing numerical approaches to solve this…Qingyi Lin, Chuang Zhang, Xuhui Meng et al.·Aug 20, 2024SaveLearn
Towards a Field Based Bayesian Evidence Inference from Nested Sampling DataNested sampling (NS) is a stochastic method for computing the log-evidence of a Bayesian problem. It relies on stochastic estimates of prior volumes enclosed by likelihood contours, which limits the…Margret Westerkamp, Jakob Roth, Philipp Frank et al.·Aug 19, 2024SaveLearn
PhysBERT: A Text Embedding Model for Physics Scientific LiteratureThe specialized language and complex concepts in physics pose significant challenges for information extraction through Natural Language Processing (NLP). Central to effective NLP applications is the…Thorsten Hellert, João Montenegro, Andrea Pollastro·Aug 18, 2024SaveLearn
GSIS-ALE for moving boundary problems in rarefied gas flowsMultiscale rarefied gas flows with moving boundaries pose significant challenges to the numerical simulation, where the primary difficulties involve robustly managing the mesh movement and ensuring…Jianan Zeng, Yanbing Zhang, Lei Wu·Aug 18, 2024SaveLearn
Application of mesh refinement to relativistic magnetic reconnectionDuring relativistic magnetic reconnection, antiparallel magnetic fields undergo a rapid change in topology, releasing a large amount of energy in the form of non-thermal particle acceleration. This…Revathi Jambunathan, Henry Jones, Lizzette Corrales et al.·Aug 16, 2024SaveLearn
The Steepest Slope toward a Quantum Few-body Solution: Gradient Variational Methods for the Quantum Few-body ProblemQuantum few-body systems are deceptively simple. Indeed, with the notable exception of a few special cases, their associated Schrodinger equation cannot be solved analytically for more than two…Paolo Recchia, Debabrota Basu, Mario Gattobigio et al.·Aug 16, 2024SaveLearn
CNUCTRAN: A program for computing final nuclide concentrations using a direct simulation approachIt is essential to precisely determine the evolving concentrations of radioactive nuclides within transmutation problems. It is also a crucial aspect of nuclear physics with widespread applications…K. A. Bala, M. R Omar, John Y. H. Soon et al.·Aug 15, 2024SaveLearn
Polymeric Properties of Higher-Order G-Quadruplex Telomeric Structures: Effects of Chemically Inert CrowdersG-quadruplexes are non-canonical DNA structures rather ubiquitous in human genome, which are thought to play a crucial role in the development of 85-90 % of cancers. Here, we present a novel…Deniz Mostarac, Mattia Trapella, Luca Bertini et al.·Aug 14, 2024SaveLearn
Insights on molecular P implantation for scalable spin-qubit arraysQuantum information technologies hold immense promise, with quantum computers poised to revolutionize problem-solving capabilities. Among the leading contenders are solid-state spin-qubits,…Tomás Fernández Bouvier, Ville Jantunen, Saana Vihuri et al.·Aug 14, 2024SaveLearn
Multi-soliton solutions and data-driven discovery of higher-order Burgers' hierarchy equations with physics informed neural networksThe Burgers hierarchy consists of nonlinear evolutionary partial differential equations (PDEs) with progressively higher-order dispersive and nonlinear terms. Notable members of this hierarchy are…D. A. Kaltsas, L. Magafas, P. Papadopoulou et al.·Aug 13, 2024SaveLearn
Advancing Nonadiabatic Molecular Dynamics Simulations for Solids: Achieving Supreme Accuracy and Efficiency with Machine LearningNon-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N2AMD which…Changwei Zhang, Yang Zhong, Zhi-Guo Tao et al.·Aug 13, 2024SaveLearn
A Neural-Network-Based Mapping and Optimization Framework for High-Precision Coarse-Grained SimulationThe accuracy and efficiency of a coarse-grained (CG) force field are pivotal for high-precision molecular simulations of large systems with complex molecules. We present an automated mapping and…Zhixuan Zhong, Lifeng Xu, Jian Jiang·Aug 13, 2024SaveLearn
Asymptotic perpendicular transport in low-beta collisionless plasmaKinetic physics, including finite Larmor radius (FLR) effects, are known to affect the physics of magnetized plasma phenomena such as the Kelvin-Helmholtz and Rayleigh-Taylor instabilities.…Jack Coughlin, Jingwei Hu, Uri Shumlak·Aug 13, 2024SaveLearn
Modelling wildfire spread and spotfire merger using conformal mapping and AAA-least squares methodsA two-dimensional model of wildfire spread and merger is presented. Three features affect the fire propagation: (i) a constant basic rate of spread term accounting for radiative and convective heat…Samuel J. Harris, N. R. McDonald·Aug 12, 2024SaveLearn