Sampling the reciprocal Coulomb potential in finite and anisotropic cellsWe present a robust strategy to numerically sample the Coulomb potential in reciprocal space for periodic Born-von Karman cells of general shape. Our approach tackles two common issues of plane-wave…Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd et al.·Oct 20, 2023SaveLearn
Theoretical evidence of H-He demixing under Jupiter and Saturn conditionsThe immiscibility of hydrogen-helium mixture under the temperature and pressure conditions of planetary interiors is crucial for understanding the structures of gas giant planets (e.g., Jupiter and…Xiaoju Chang, Bo Chen, Qiyu Zeng et al.·Oct 20, 2023SaveLearn
Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational ScienceThis article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the ever-popular field,…Idil Ismail, Shayantan Chaudhuri, Dylan Morgan et al.·Oct 20, 2023SaveLearn
LHC Hadronic Jet Generation Using Convolutional Variational Autoencoders with Normalizing FlowsIn high energy physics, one of the most important processes for collider data analysis is the comparison of collected and simulated data. Nowadays the state-of-the-art for data generation is in the…Breno Orzari, Nadezda Chernyavskaya, Raphael Cobe et al.·Oct 19, 2023SaveLearn
Parallel-in-Time Integration of the Landau-Lifshitz-Gilbert Equation with the Parallel Full Approximation Scheme in Space and TimeSpeeding up computationally expensive problems, such as numerical simulations of large micromagnetic systems, requires efficient use of parallel computing infrastructures. While parallelism across…Robert Kraft, Sabri Koraltan, Markus Gattringer et al.·Oct 18, 2023SaveLearn
Adsorption of Diclofenac and PFBS on Hair Keratin DimerEnvironmental pollution by man-made toxic and persistent organic compounds, found throughout the world in surface and groundwater, has various negative effects on aquatic life systems and even…René Hafner, Nils Wolfgramm, Peter Klein et al.·Oct 17, 2023SaveLearn
Approximate Expressions for the Capillary Force and the Surface Area of a Liquid Bridge between Identical SpheresWe consider a liquid bridge between two identical spheres and provide approximate expressions for the capillary force and the exposed surface area of the liquid bridge as functions of the liquid…Meysam Bagheri, Sudeshna Roy, Thorsten Pöschel·Oct 17, 2023SaveLearn
Assessment of the Electromagnetic Behaviour of Servovalve Torque Motor Using Reluctance Network ModelsThe torque motor is the most common technology used in electrohydraulic two-stage servovalves to drive the hydraulic pilot stage. As it is a key component in these valves, its performance…Marion Ribout, Batoul Attar, Carole Hénaux et al.·Oct 17, 2023SaveLearn
Heat Transport with a TwistDespite the desirability of polymers for use in many products due to their flexibility, light weight, and durability, their status as thermal insulators has precluded their use in applications where…Ethan Abraham, Mohammadhasan Dinpajooh, Clàudia Climent et al.·Oct 16, 2023SaveLearn
First-Principle Investigation Of Near-Field Energy Transfer Between Localized Quantum Emitters in SolidsWe present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure…Swarnabha Chattaraj, Supratik Guha, Giulia Galli·Oct 16, 2023SaveLearn
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal CellsThe discovery of new functional and stable materials is a big challenge due to its complexity. This work aims at the generation of new crystal structures with desired properties, such as chemical…Arsen Sultanov, Jean-Claude Crivello, Tabea Rebafka et al.·Oct 16, 2023SaveLearn
Midpoint geometric integrators for inertial magnetization dynamicsWe consider the numerical solution of the inertial version of Landau-Lifshitz-Gilbert equation (iLLG), which describes high-frequency nutation on top of magnetization precession due to angular…Massimiliano d'Aquino, Salvatore Perna, Claudio Serpico·Oct 13, 2023SaveLearn
Deep learning for nano-photonic materials -- The solution to everything!?Deep learning is currently being hyped as an almost magical tool for solving all kinds of difficult problems that computers have not been able to solve in the past. Particularly in the fields of…Peter R. Wiecha·Oct 12, 2023SaveLearn
TensorMD: Scalable Tensor-Diagram based Machine Learning Interatomic Potential on Heterogeneous Many-Core ProcessorsMolecular dynamics simulations have emerged as a potent tool for investigating the physical properties and kinetic behaviors of materials at the atomic scale, particularly in extreme conditions. Ab…Xin Chen, Yucheng Ouyang, Xin Chen et al.·Oct 12, 2023SaveLearn
Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through FeaturizationX-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and…Yiming Chen, Chi Chen, Inhui Hwang et al.·Oct 10, 2023SaveLearn
Many-Body Dissipative Particle Dynamics with the MARTINI "Lego" approachMARTINI is a popular coarse-grained force-field that is mainly used in molecular dynamics (MD) simulations. It is based on the ``Lego'' approach where intermolecular interactions between…Luis H. Carnevale, Panagiotis E. Theodorakis·Oct 10, 2023SaveLearn
Impact of grain boundary and surface diffusion on predicted fission gas bubble behavior and release in UO2 fuelIn this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO2 nuclear fuel using simulations with a hybrid phase…Md Ali Muntaha, Sourav Chatterjee, Sophie Blondel et al.·Oct 10, 2023SaveLearn
RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular DynamicsRevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from molecular dynamics…Samuel W. Coles, Benjamin J. Morgan, Benjamin Rotenberg·Oct 9, 2023SaveLearn
Design of perfectly conducting objects that are invisible to an incident plane waveThis work concerns the design of perfectly conducting objects that are invisible to an incident transverse magnetic plane wave. The object in question is a finite planar waveguide with a finite…Johan Helsing, Shidong Jiang, Anders Karlsson·Oct 9, 2023SaveLearn
Coarse-Graining Hamiltonian Systems Using WSINDyThe Weak-form Sparse Identification of Nonlinear Dynamics algorithm (WSINDy) has been demonstrated to offer coarse-graining capabilities in the context of interacting particle systems…Daniel A. Messenger, Joshua W. Burby, David M. Bortz·Oct 9, 2023SaveLearn
Approximations of the Green's Function in Multiple Scattering Theory for Crystalline SystemsThe multiple scattering theory (MST) is a Green's function method that has been widely used in electronic structure calculations for crystalline disordered systems. The key property of the MST method…Xiaoxu Li, Huajie Chen·Oct 9, 2023SaveLearn
Neural network variational Monte Carlo for positronic chemistryQuantum chemical calculations of the ground-state properties of positron-molecule complexes are challenging. The main difficulty lies in employing an appropriate basis set for representing the…G. Cassella, W. M. C. Foulkes, D. Pfau et al.·Oct 9, 2023SaveLearn
On Accelerating Diffusion-based Molecular Conformation Generation in SE(3)-invariant SpaceDiffusion-based generative models in SE(3)-invariant space have demonstrated promising performance in molecular conformation generation, but typically require solving stochastic differential…Zihan Zhou, Ruiying Liu, Tianshu Yu·Oct 7, 2023SaveLearn
FEcMD: A multi-physics and multi-scale computational program for electron emission characteristics dynamically coupled with atomic structure in metal nano-emittersField emission coupled with molecular dynamics simulation (FEcMD) software package is a computational tool for studying the electron emission characteristics and the atomic structure evolution of…Nan Li, Xinyu Gao, Xianghui Feng et al.·Oct 7, 2023SaveLearn
A variable speed of sound formulation for weakly compressible smoothed particle hydrodynamicsWe present a Weakly Compressible SPH (WCSPH) formulation with a temporally variable speed of sound. The benefits of a time-varying sound speed formulation and the weaknesses of a constant sound speed…Fabian Thiery, Nikolaus A. Adams, Stefan Adami·Oct 6, 2023SaveLearn