Understanding the Sampling Algorithm for Watt SpectrumWe provide details in understanding the Watt spectrum sampling method. The algorithm is given in "R12" from "3rd Monte Carlo Sampler" without detailed derivation. We rederive the algorithm by…Jilang Miao, Miaomiao Jin·Feb 5, 2024SaveLearn
Multem 3: An updated and revised version of the program for transmission and band calculations of photonic crystalsWe present here Multem 3, an updated and revised version of Multem 2, which syntax has been upgraded to Fortran 2018, with the source code being divided into modules. Multem 3 is equipped with…Artem Shalev, Konstantin Ladutenko, Igor Lobanov et al.·Feb 5, 2024SaveLearn
A 3-D Full-Wave Model to Study the Impact of Soybean Components and Structure on L-Band BackscatterMicrowave remote sensing offers a powerful tool for monitoring the growth of short, dense vegetation like soybean. As the plants mature, changes in their biomass and 3-D structure impact the…Kaiser Niknam, Jasmeet Judge, A. Kaleo Roberts et al.·Feb 3, 2024SaveLearn
A Compact Gas-Kinetic Scheme with Scalable Geometric Multigrid Acceleration for Steady-State Computation on 3D Unstructured MeshesIn this paper, we present an advanced high-order compact gas-kinetic scheme (CGKS) for 3D unstructured mixed-element meshes, augmented with a geometric multigrid technique to accelerate steady-state…Hongyu Liu, Xing Ji, Yunpeng Mao et al.·Feb 3, 2024SaveLearn
Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electronsDiffusion Monte Carlo (DMC) is an exact technique to project out the ground state (GS) of a Hamiltonian. Since the GS is always bosonic, in fermionic systems the projection needs to be carried out…Kousuke Nakano, Sandro Sorella, Dario Alfè et al.·Feb 2, 2024SaveLearn
Legendre Expansion for Scattering Anisotropy in Analytical 1D Multigroup SN EquationsWe demonstrate the scattering anisotropy treatment of the previously developed analytical solution for 1D multigroup SN equations.Jilang Miao, Miaomiao Jin·Feb 1, 2024SaveLearn
Deep-learning density functional perturbation theoryCalculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general…He Li, Zechen Tang, Jingheng Fu et al.·Jan 31, 2024SaveLearn
The f.c.c. crystals of hard spheres with an array of [001]-nanochannel inclusions filled by the simplest hard sphere moleculesIn this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure - selected particles are replaced…Jakub Narojczyk·Jan 31, 2024SaveLearn
Learning Domain-Independent Green's Function For Elliptic Partial Differential EquationsGreen's function characterizes a partial differential equation (PDE) and maps its solution in the entire domain as integrals. Finding the analytical form of Green's function is a non-trivial…Pawan Negi, Maggie Cheng, Mahesh Krishnamurthy et al.·Jan 30, 2024SaveLearn
DeepH-2: Enhancing deep-learning electronic structure via an equivariant local-coordinate transformerDeep-learning electronic structure calculations show great potential for revolutionizing the landscape of computational materials research. However, current neural-network architectures are not…Yuxiang Wang, He Li, Zechen Tang et al.·Jan 30, 2024SaveLearn
Influence of Defects on Barrier Energy Formation for OOH* Intermediate in ORR on Tetragonal-ZrO 2 with Adsorbed-HydroxylAccelerating the oxygen reduction reaction (ORR) is a main subject of electrocatalysis research.A critical step of ORR is the formation of the hydroperoxyl functional group (OOH*) intermediate. In…Seyedehsara Fazeli, Pascal Brault, Amaël Caillard et al.·Jan 30, 2024SaveLearn
Beamfit: Algorithmic Wavefront Reconstruction of Laser Beams Using Multiple Intensity Images and Laguerre- or Hermite-Gaussian BasisWavefront errors are a common artifact in laser light generation and imaging. They can be described as an aberration from the spherical wavefront of an ideal Gaussian beam by combinations of…Kevin Weber, Jonathan Joseph Carter, Sina Maria Koehlenbeck et al.·Jan 29, 2024SaveLearn
Constrained Hamiltonian Systems and Physics-Informed Neural Networks: Hamilton-Dirac Neural NetworksThe effectiveness of the Physics Informed Neural Networks (PINNs) for learning the dynamics of constrained Hamiltonian systems is demonstrated using the Dirac theory of constraints for regular…Dimitrios A. Kaltsas·Jan 27, 2024SaveLearn
Simulating interfacial flows: a farewell to planesOver the past decades, the volume-of-fluid (VOF) method has been the method of choice for simulating atomization processes, owing to its unique ability to discretely conserve mass. Current…Fabien Evrard, Robert Chiodi, Berend van Wachem et al.·Jan 26, 2024SaveLearn
Reduction of self-heating effects in GaN HEMT via h-BN passivation and lift-off transfer to diamond substrate: a simulation studyIn this article, we investigate through numerical simulation the reduction of self-heating effects (SHEs) in GaN HEMT via the integration of hexagonal boron nitride (h-BN) as a passivation layer and…Fatima Z. Tijent, Mustapha Faqir, Paul L. Voss et al.·Jan 26, 2024SaveLearn
Raman spectra of amino acids and peptides from machine learning polarizabilitiesRaman spectroscopy is an important tool in the study of vibrational properties and composition of molecules, peptides and even proteins. Raman spectra can be simulated based on the change of the…Ethan Berger, Juha Niemelä, Outi Lampela et al.·Jan 26, 2024SaveLearn
A Simple One-Electron Expression for Electron Rotational FactorsWithin the context of FSSH dynamics, one often wishes to remove the angular component of the derivative coupling between states |J> and |K>. In a set of previous papers,…Tian Qiu, Mansi Bhati, Zhen Tao et al.·Jan 24, 2024SaveLearn
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernelsTo address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and…Jean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein et al.·Jan 24, 2024SaveLearn
Bi-Hamiltonian in Semiflexible Polymer as Strongly Coupled SystemQuantifying the interaction between a system of interest and its ambient conditions, the memory effect links the states of two distinct Hamiltonians: one for the target system and one for the…Heeyuen Koh, Shigeo Maruyama·Jan 24, 2024SaveLearn
The energy, temperature, and heat capacity in discrete classical dynamicsSimulations of objects with classical dynamics are in fact a particular version of discrete dynamics since almost all the classical dynamics simulations in natural science are performed with the use…Søren Toxvaerd·Jan 24, 2024SaveLearn
Fully dynamic G3W2 self-energy for finite systems: Formulas and benchmarkOver the years, Hedin's GW self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve…Fabien Bruneval, Arno Förster·Jan 23, 2024SaveLearn
Noise-cancellation algorithm for simulations of Brownian particlesWe investigate the usage of a recently introduced noise-cancellation algorithm for Brownian simulations to enhance the precision of measuring transport properties such as the mean-square displacement…Regina Rusch, Thomas Franosch, Gerhard Jung·Jan 23, 2024SaveLearn
3D Imaging of Magnetic Domains in Nd2Fe14B using Scanning Hard X-Ray NanotomographyNanoscale structural and electronic heterogeneities are prevalent in condensed matter physics. Investigating these heterogeneities in three dimensions (3D) has become an important task for…Srutarshi Banerjee, Doga Gursoy, Junjing Deng et al.·Jan 21, 2024SaveLearn
Liquid water based optoelectronic computing chipSolid-state electronics have revolutionized modern society due to their exceptional computational capabilities. However, the power consumption of chips rises dramatically with increasing integration…Minhui Yang, Kangchen Xiong, Xin Chen et al.·Jan 21, 2024SaveLearn
Laminography as a tool for imaging large-size samples with high resolutionDespite the increased brilliance of the new generation synchrotron sources, there is still a challenge with high-resolution scanning of very thick and absorbing samples, such as the whole mouse brain…Viktor Nikitin, Gregg Wildenberg, Alberto Mittone et al.·Jan 20, 2024SaveLearn