Untangling Strongly and Weakly Interacting Configurations in Many-electron Wave FunctionsAccurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron…J. C. Greer·Feb 18, 2024SaveLearn
Understanding the wetting of transition metal dichalcogenides from an ab initio perspectiveTransition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine…Siheng Li, Keyang Liu, Jiří Klimeš et al.·Feb 18, 2024SaveLearn
Early Warning Signals for Bifurcations Embedded in High DimensionsRecent work has highlighted the utility of methods for early warning signal detection in dynamic systems approaching critical tipping thresholds. Often these tipping points resemble local…Daniel Dylewsky, Madhur Anand, Chris T. Bauch·Feb 15, 2024SaveLearn
Electron-Photon Exchange-Correlation Approximation for QEDFTQuantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional…I-Te Lu, Michael Ruggenthaler, Nicolas Tancogne-Dejean et al.·Feb 15, 2024SaveLearn
Graph Neural Network-based Tracking as a ServiceRecent studies have shown promising results for track finding in dense environments using Graph Neural Network (GNN)-based algorithms. However, GNN-based track finding is computationally slow on…Haoran Zhao, Andrew Naylor, Shih-Chieh Hsu et al.·Feb 15, 2024SaveLearn
Neural Networks Asymptotic Behaviours for the Resolution of Inverse ProblemsThis paper presents a study of the effectiveness of Neural Network (NN) techniques for deconvolution inverse problems relevant for applications in Quantum Field Theory, but also in more general…Luigi Del Debbio, Manuel Naviglio, Francesco Tarantelli·Feb 14, 2024SaveLearn
Universal Machine Learning Kohn-Sham Hamiltonian for MaterialsWhile density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently,…Yang Zhong, Hongyu Yu, Jihui Yang et al.·Feb 14, 2024SaveLearn
Excitation signatures of isochorically heated electrons in solids at finite wavenumber explored from first principlesUltrafast heating of solids with modern X-ray free electron lasers (XFELs) leads to a unique set of conditions that is characterized by the simultaneous presence of heated electrons in a cold ionic…Zhandos A. Moldabekov, Thomas D. Gawne, Sebastian Schwalbe et al.·Feb 14, 2024SaveLearn
Band gaps of hybrid metal halide perovskites: efficient estimationThe employment of the parameter-free Armiento-K\"ummel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide…Sergei M. Butorin·Feb 13, 2024SaveLearn
The Monte Carlo Computational Summit -- October 25 & 26, 2023 -- Notre Dame, Indiana, USAThe Monte Carlo Computational Summit was held on the campus of the University of Notre Dame in South Bend, Indiana, USA on 25--26 October 2023. The goals of the summit were to discuss algorithmic and…Joanna Piper Morgan, Alexander Mote, Samuel Lee Pasmann et al.·Feb 13, 2024SaveLearn
Cartesian atomic cluster expansion for machine learning interatomic potentialsMachine learning interatomic potentials are revolutionizing large-scale, accurate atomistic modelling in material science and chemistry. Many potentials use atomic cluster expansion or equivariant…Bingqing Cheng·Feb 12, 2024SaveLearn
Learning protein-ligand unbinding pathways via single-parameter community detectionUnderstanding the dynamics of biomolecular complexes, e.g., of protein-ligand (un)binding, requires the understanding of paths such systems take between metastable states. In MD simulation data,…Victor Tänzel, Miriam Jäger, Steffen Wolf·Feb 11, 2024SaveLearn
Bakry-\'Emery-Ricci curvature: An alternative network geometry measure in the expanding toolbox of graph Ricci curvaturesThe characterization of complex networks with tools originating in geometry, for instance through the statistics of so-called Ricci curvatures, is a well established tool of network science. There…Madhumita Mondal, Areejit Samal, Florentin Münch et al.·Feb 9, 2024SaveLearn
Hot phonon effects on high-field transport in 2DEG GaNThe effects of confinement on electron transport in GaN have been studied via an ensemble Monte-Carlo code. Excellent agreement is obtained with experimental data from the literature up to moderate…Lee Smith, Peter Brookes Chambers, Daniel R. Naylor et al.·Feb 9, 2024SaveLearn
Flat-histogram algorithms: optimal parameters and extended applicationWe provide analysis of the convergence properties and applicability extensions of flat-histogram algorithms, with a particular focus on the Wang-Landau algorithms (exemplified by converging…Timur Shakirov·Feb 8, 2024SaveLearn
LCAONet: Message-passing with physically optimized atomic basis functionsA Model capable of handling various elemental species and substances is essential for discovering new materials in the vast phase and compound space. Message-passing neural networks (MPNNs) are…Kento Nishio, Kiyou Shibata, Teruyasu Mizoguchi·Feb 8, 2024SaveLearn
Valley-dependent Multiple Quantum States and Topological Transitions in Germanene-based Ferromagnetic van der Waals HeterostructuresTopological and valleytronic materials are promising for spintronic and quantum applications due to their unique properties. Using first principles calculations, we demonstrate that germanene…Feng Xue, Jiaheng Li, Yizhou Liu et al.·Feb 8, 2024SaveLearn
Pseudo-spectral solver versus grid-based solver: A quantitative accuracy test using GMHD3D and PLUTO4.4We provide a thorough comparison of the GMHD3D code and the PLUTO4.4 code for both two and three-dimensional hydrodynamic and magnetohydrodynamic problems. The open-source finite-volume solver…Shishir Biswas, Rajaraman Ganesh·Feb 8, 2024SaveLearn
Real time 3D coherent X-ray diffraction imagingCoherent X-ray Diffraction Imaging (CXDI) technique offers unique insights into the nanoscale world, enabling the reconstruction of 3D structures with a nanoscale resolution achieved through…Fangzhou Ai, Oleg Shpyrko, Vitaliy Lomakin·Feb 7, 2024SaveLearn
Local interactions in active matter are reinforced by spatial structureThe flocking of self-propelled particles in heterogeneous environments is relevant to both natural and artificial systems. The Vicsek model is a canonical choice to investigate such systems due to…Eighdi Aung, Nicole Abaid, James E. McClure·Feb 7, 2024SaveLearn
A residual-based non-orthogonality correction for force-balanced unstructured Volume-of-Fluid methodsNon-orthogonality errors in unstructured Finite Volume methods for simulating incompressible two-phase flows may break the force-balanced discretization. We show that applying the same explicit…Jun Liu, Tobias Tolle, Tomislav Maric·Feb 6, 2024SaveLearn
The QISG suite: high-performance codes for studying Quantum Ising Spin GlassesWe release a set of GPU programs for the study of the Quantum (S=1/2) Spin Glass on a square lattice, with binary couplings. The library contains two main codes: MCQSG (that carries out Monte Carlo…Massimo Bernaschi, Isidoro González-Adalid Pemartín, Víctor Martín-Mayor et al.·Feb 6, 2024SaveLearn
Discretization form of the continuity condition at the polar axis, with application to the gyrokinetic simulation in a magnetic fusion torusA new computational method to solve the hyperbolic (Vlasov) equation and the elliptic (Poisson-like) equation at the polar axis is proposed. It is shown that the value of a scalar function at the…Tiannan Wu, Zihao Wang, Shaojie Wang·Feb 6, 2024SaveLearn
ParSplice: strong exa-scaling of molecular dynamicsParSplice D. Perez, E. D. Cubuk, A. Waterland, E. Kaxiras, and A. F. Voter, Long-Time Dynamics through Parallel Trajectory Splicing, Journal of Chemical Theory and Computation, 2016 is a molecular…Thomas D Swinburne·Feb 5, 2024SaveLearn
A quantitative assessment of Geant4 for predicting the yield and distribution of positron-emitting fragments in ion beam therapyPurpose: To compare the accuracy with which different hadronic inelastic physics models across ten Geant4 Monte Carlo simulation toolkit versions can predict positron-emitting fragments produced…Andrew Chacon, Harley Rutherford, Akram Hamato et al.·Feb 5, 2024SaveLearn