Processing of massive Rutherford Back-scattering Spectrometry data by artificial neural networksRutherford Backscattering Spectrometry (RBS) is an important technique providing elemental information of the near surface region of samples with high accuracy and robustness. However, this technique…Renato da S. Guimarães, Tiago F. Silva, Cleber L. Rodrigues et al.·May 10, 2022SaveLearn
Driving atomic structures of molecules, crystals, and complex systems with local similarity kernelsAccessing structures of molecules, crystals, and complex interfaces with atomic level details is vital to the understanding and engineering of materials, chemical reactions, and biochemical…Ziheng Lu, Wenlei Shi, Lixin Sun et al.·May 10, 2022SaveLearn
The chemistry of AlF and CaF production in buffer gas sourcesIn this work, we explore the role of chemical reactions on the properties of buffer gas-cooled molecular beams. In particular, we focus on scenarios relevant to the formation of AlF and CaF via…X. Liu, W. Wang, S. C. Wright et al.·May 9, 2022SaveLearn
Unsupervised Learning of Rydberg Atom Array Phase Diagram with Siamese Neural NetworksWe introduce an unsupervised machine learning method based on Siamese Neural Networks (SNN) to detect phase boundaries. This method is applied to Monte-Carlo simulations of Ising-type systems and…Zakaria Patel, Ejaaz Merali, Sebastian J. Wetzel·May 9, 2022SaveLearn
Description of collective magnetization processes with machine learning modelsThis work introduces a latent space method to calculate the demagnetization reversal process of multigrain permanent magnets. The algorithm consists of two deep learning models based on neural…Alexander Kornell, Lukas Exl, Leoni Breth et al.·May 7, 2022SaveLearn
Response to "Comment on 'A novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insight [J. Appl. Phys. 2021, 130, 114301]'"Recently, reported a comments on the our paper [JAP21-AR-03574R].. For clarification, we applied the fingerprint theory to examine the similarity between the distinct structures. The fingerprint…Asadollah Bafekry, Mosayeb Naseri, Mohamed M. Fadlallah et al.·May 7, 2022SaveLearn
Magnetic Transition in LaVO3 /LaTiO3 superlattice: A DFT+MC studyMagnetic phase transitions have been explored in a superlattice formed by stacking monolayers of LaTiO3 and LaVO3 alternately, using ab-initio density functional theory (DFT) and…Mukesh Sharma, Tulika Maitra·May 7, 2022SaveLearn
Inferring electrochemical performance and parameters of Li-ion batteries based on deep operator networksThe Li-ion battery is a complex physicochemical system that generally takes applied current as input and terminal voltage as output. The mappings from current to voltage can be described by several…Qiang Zheng, Xiaoguang Yin, Dongxiao Zhang·May 6, 2022SaveLearn
Review on Smoothed Particle Hydrodynamics: Methodology development and recent achievementSince its inception, the full Lagrangian meshless smoothed particle hydrodynamics (SPH) method has experienced a tremendous enhancement in methodology and impacted a range of multi-physics…Chi Zhang, Yujie Zhu, Dong Wu et al.·May 6, 2022SaveLearn
Mechanisms of strength and hardening in austenitic stainless 310S steel: Nanoindentation experiments and multiscale modelingAustenitic stainless steels with low carbon have exceptional mechanical properties and are capable to reduce embrittlement, due to high chromium and nickel alloying, thus they are very attractive for…F. J. Domínguez-Gutíerrez, K. Mulewska, A. Ustrzycka et al.·May 6, 2022SaveLearn
Wavelet neural operator: a neural operator for parametric partial differential equationsWith massive advancements in sensor technologies and Internet-of-things, we now have access to terabytes of historical data; however, there is a lack of clarity in how to best exploit the data to…Tapas Tripura, Souvik Chakraborty·May 4, 2022SaveLearn
MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulationsIn our current era, numerical simulations have become indispensable theoretical and experimental tools for use in daily research activities, particularly in the materials science fields. However, the…Yuichi Motoyama, Kazuyoshi Yoshimi, Takeo Kato et al.·May 4, 2022SaveLearn
Machine learning and density functional theoryOver the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen. Ryan…Ryan Pederson, Bhupalee Kalita, Kieron Burke·May 3, 2022SaveLearn
Efficient single-grid and multi-grid solvers for real-space orbital-free density functional theoryTo improve the computational efficiencies of the real-space orbital-free density functional theory, this work develops a new single-grid solver by directly providing the closed-form solution to the…Ling-Ze Bu, Wei Wang·May 3, 2022SaveLearn
Bayesian Inference on Hamiltonian Selections for M\"ossbauer SpectroscopyM\"ossbauer spectroscopy, which provides knowledge related to electronic states in materials, has been applied to various fields such as condensed matter physics and material sciences. In…Ryota Moriguchi, Satoshi Tsutsui, Shun Katakami et al.·May 3, 2022SaveLearn
Response to Comment on (Novel two-dimensional porous graphitic carbon nitride C6N7 monolayer: A First-principle calculations [Appl. Phys. Lett. 2021, 119, 142102])Recently, reported a comments on the our paper [Appl. Phys. Lett. 119, 142102 (2021)]. With our response, the APL journal rejected their non scientific comments. There are some ambiguities about…Asadollah Bafekry, Mehrdad Faraji, Mohamed M. Fadlallah et al.·May 3, 2022SaveLearn
FINETUNA: Fine-tuning Accelerated Molecular SimulationsMachine learning approaches have the potential to approximate Density Functional Theory (DFT) for atomistic simulations in a computationally efficient manner, which could dramatically increase the…Joseph Musielewicz, Xiaoxiao Wang, Tian Tian et al.·May 2, 2022SaveLearn
Simulation of reversible molecular mechanical logic gates and circuitsLandauer's principle places a fundamental lower limit on the work required to perform a logically irreversible operation. Logically reversible gates provide a way to avoid these work costs, and also…Ian Seet, Thomas E. Ouldridge, Jonathan P. K. Doye·May 2, 2022SaveLearn
Spin-resolved density response of the warm dense electron gasWe present extensive new ab initio path integral Monte Carlo (PIMC) results for the spin-resolved density response of the uniform electron gas (UEG) at warm dense matter conditions. This…Tobias Dornheim, Jan Vorberger, Zhandos Moldabekov et al.·May 2, 2022SaveLearn
The N-shaped partition method: A novel parallel implementation of the Crank Nicolson algorithmWe develop an algorithm to solve tridiagonal systems of linear equations, which appear in implicit finite-difference schemes of partial differential equations (PDEs), being the time-dependent…Yaroslav Lutsyshyn, Francisco Navarrete, Dieter Bauer·May 2, 2022SaveLearn
A new thermal lattice Boltzmann model for liquid-vapor phase changeThe lattice Boltzmann method is adopted to solve the liquid-vapor phase change problems in this article. By modifying the collision term for the temperature evolution equation, a new thermal lattice…Lei Wang, Jiangxu Huang, Kun He·May 2, 2022SaveLearn
Identification of Physical Processes and Unknown Parameters of 3D Groundwater Contaminant Problems via Theory-guided U-netIdentification of unknown physical processes and parameters of groundwater contaminant sources is a challenging task due to their ill-posed and non-unique nature. Numerous works have focused on…Tianhao He, Haibin Chang, Dongxiao Zhang·Apr 30, 2022SaveLearn
Effective electronic forces and potentials from ab initio path integral Monte Carlo simulationsThe rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful…Tobias Dornheim, Panagiotis Tolias, Zhandos Moldabekov et al.·Apr 29, 2022SaveLearn
Modeling Electrokinetic Flows with the Discrete Ion Stochastic Continuum Overdamped Solvent AlgorithmIn this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent…Daniel R. Ladiges, Jailun G. Wang, Ishan Srivastava et al.·Apr 29, 2022SaveLearn
An Analytic Boris Pusher for Plasma SimulationThis paper discusses how to improve the Boris pusher used to advance relativistic charged particles in fixed electromagnetic fields. We first derive a simpler solution to a flaw previously discovered…Viktor K. Decyk, Warren B. Mori, Fei Li·Apr 28, 2022SaveLearn