Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matterStochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under…Vidushi Sharma, Lee A. Collins, Alexander J. White·Jan 27, 2023SaveLearn
The Parallel Monte Carlo Algorithm Implementation on GPU for the Systems with an Ising Hamiltonian under the Condition of a Constant Charge DensityThis paper is devoted to computational algorithms designed to describe the classical Ising magnet in some specific cases when an additional macroscopic restriction in form of constant charge density…K. S. Budrin, V. A. Ulitko, A. A. Chikov et al.·Jan 27, 2023SaveLearn
Classical Monte Carlo algorithm for simulation of a pseudospin model for cupratesA classical Monte Carlo algorithm based on the quasi-classical approximation is applied to the pseudospin Hamiltonian of the model cuprate. The model takes into account both local and non-local…V. A. Ulitko, Yu. D. Panov, A. S. Moskvin·Jan 27, 2023SaveLearn
A Hybrid Deep Neural Operator/Finite Element Method for Ice-Sheet ModelingOne of the most challenging and consequential problems in climate modeling is to provide probabilistic projections of sea level rise. A large part of the uncertainty of sea level projections is due…QiZhi He, Mauro Perego, Amanda A. Howard et al.·Jan 26, 2023SaveLearn
The Quantization Monte Carlo method for solving radiative transport equationsWe introduce the Quantization Monte Carlo method to solve thermal radiative transport equations with possibly several collision regimes, ranging from few collisions to massive number of collisions…Laetitia Laguzet, Gabriel Turinici·Jan 26, 2023SaveLearn
Sub-Picosecond Carrier Dynamics Explored using Automated High-Throughput Studies of Doping Inhomogeneity within a Bayesian FrameworkBottom-up production of semiconductor nanomaterials is often accompanied by inhomogeneity resulting in a spread in electronic properties which may be influenced by the nanoparticle geometry, crystal…Ruqaiya Al-Abri, Nawal Al-Amairi, Conor Byrne et al.·Jan 25, 2023SaveLearn
Dynamic properties and the roton mode attenuation in the liquid 3He: an ab initio study within the self-consistent method of momentsThe dynamic structure factor and the eigenmodes of density fluctuations in the uniform liquid 3He are studied using a novel non-perturbative approach. This new version of the self-consistent…A. V. Filinov, J. Ara, I. M. Tkachenko·Jan 24, 2023SaveLearn
Techniques for Solving Static Klein-Gordon Equation with Self-Interaction λφ4 and Arbitrary Spherical Source TermsThe Klein-Gordon equation for a scalar field sourced by a static spherically symmetric background is an interesting second-order differential equation with applications in particle physics,…Peter B. Denton·Jan 23, 2023SaveLearn
A critical comparison of general-purpose collective variables for crystal nucleationThe nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order parameters able to…Julien Lam, Fabio Pietrucci·Jan 23, 2023SaveLearn
FCC structured ferromagnetic ultra-thin films with two spin layers described by fourth order perturbed Heisenberg HamiltonianFourth order perturbation was applied to study a small variation of the azimuthal angle of spin of fcc structured ferromagnetic thin films with two spin layers. The variation of magnetic energy and…M. S. M. Farhan·Jan 22, 2023SaveLearn
Predictive Reduced Order Modeling of Chaotic Multi-scale Problems Using Adaptively Sampled ProjectionsAn adaptive projection-based reduced-order model (ROM) formulation is presented for model-order reduction of problems featuring chaotic and convection-dominant physics. An efficient method is…Cheng Huang, Karthik Duraisamy·Jan 21, 2023SaveLearn
mkite: A distributed computing platform for high-throughput materials simulationsAdvances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly…Daniel Schwalbe-Koda·Jan 21, 2023SaveLearn
Fundamental properties of Alkali-intercalated bilayer graphene nanoribbonsAlong with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide…Thi My Duyen Huynh, Guo-Song Hung, Godfreys Gumbs et al.·Jan 20, 2023SaveLearn
quTARANG: A python GPE solver to study turbulence in quantum systemsquTARANG is a Python-based general-purpose Gross-Pitaevskii Equation (GPE) solver. It can solve GPE in 1D, 2D and 3D and has the ability to run on both CPU and GPU. It has been developed to study…Shawan Kumar Jha, Sachin Singh Rawat, Mahendra Kumar Verma et al.·Jan 19, 2023SaveLearn
Discover governing differential equations from evolving systemsDiscovering the governing equations of evolving systems from available observations is essential and challenging. In this paper, we consider a new scenario: discovering governing equations from…Yuanyuan Li, Kai Wu, Jing Liu·Jan 19, 2023SaveLearn
SFQEDtoolkit: a high-performance library for the accurate modeling of strong-field QED processes in PIC and Monte Carlo codesStrong-field quantum electrodynamics (SFQED) processes are central in determining the dynamics of particles and plasmas in extreme electromagnetic fields such as those present in the vicinity of…Samuele Montefiori, Matteo Tamburini·Jan 18, 2023SaveLearn
Turbulence Model Development based on a Novel Method Combining Gene Expression Programming with an Artificial Neural NetworkData-driven methods are widely used to develop physical models, but there still exist limitations that affect their performance, generalizability and robustness. By combining gene expression…Haochen Li, Fabian Waschkowski, Yaomin Zhao et al.·Jan 18, 2023SaveLearn
Meta variance reduction for Monte Carlo estimation of energetic particle confinement during stellarator optimizationThis work introduces meta estimators that combine multiple multifidelity techniques based on control variates, importance sampling, and information reuse to yield a quasi-multiplicative amount of…Frederick Law, Antoine Cerfon, Benjamin Peherstorfer et al.·Jan 18, 2023SaveLearn
PtyLab.m/py/jl: a cross-platform, open-source inverse modeling toolbox for conventional and Fourier ptychographyConventional (CP) and Fourier (FP) ptychography have emerged as versatile quantitative phase imaging techniques. While the main application cases for each technique are different, namely lens-less…Lars Loetgering, Mengqi Du, Dirk Boonzajer Flaes et al.·Jan 16, 2023SaveLearn
Angular adaptivity in P0 space and reduced tolerance solves for Boltzmann transportPreviously we developed an adaptive method in angle, based on solving in Haar wavelet space with a matrix-free multigrid for Boltzmann transport problems. This method scalably mapped to the…S. Dargaville, R. P. Smedley-Stevenson, P. N. Smith et al.·Jan 16, 2023SaveLearn
Discrete-velocity-direction models of BGK-type with minimum entropy: II. Weighted modelsIn this series of works, we develop a discrete-velocity-direction model (DVDM) with collisions of BGK-type for simulating gas flows, where the molecular motion is confined to some prescribed…Yihong Chen, Qian Huang, Wen-An Yong·Jan 16, 2023SaveLearn
AIR multigrid with GMRES polynomials (AIRG) and additive preconditioners for Boltzmann transportWe develop a reduction multigrid based on approximate ideal restriction (AIR) for use with asymmetric linear systems. We use fixed-order GMRES polynomials to approximate Aff-1 and we…S. Dargaville, R. P. Smedley-Stevenson, P. N. Smith et al.·Jan 13, 2023SaveLearn
On the switching mechanism and optimisation of ion irradiation enabled 2D MoS2 memristorsMemristors are prominent passive circuit elements with promising futures for energy-efficient in-memory processing and revolutionary neuromorphic computation. State-of-the-art memristors based on…Samuel Aldana, Jakub Jadwiszczak, Hongzhou Zhang·Jan 12, 2023SaveLearn
On the question of the sign of size effects in the elastic behavior of foamsDue to their good ratio of stiffness and strength to weight, foam materials find use in lightweight engineering. Though, in many applications like structural bending or tension, the scale separation…Stephan Kirchhof, Alfons Ams, Geralf Hütter·Jan 12, 2023SaveLearn
Estimation of thermal load on the nozzle base plate from small plumes at high temperatureA numerical study is performed to estimate thermal load on the nozzle base plate, which is in the upstream direction to the flow, from three hot plumes of pure (CO2), (H2O) and 50-50 (%) composition…Kamal Khemani, Pradeep Kumar, Ganesh Natarajan·Jan 12, 2023SaveLearn