Staggered mesh method for correlation energy calculations of solids: Second order Mller-Plesset perturbation theoryThe calculation of the MP2 correlation energy for extended systems can be viewed as a multi-dimensional integral in the thermodynamic limit, and the standard method for evaluating the MP2 energy can…Xin Xing, Xiaoxu Li, Lin Lin·Feb 18, 2021SaveLearn
A Python toolbox for unbiased statistical analysis of fluorescence intermittency of multi-level emittersWe report on a Python-toolbox for unbiased statistical analysis of fluorescence intermittency properties of single emitters. Intermittency, i.e., step-wise temporal variations in the instantaneous…Isabelle M. Palstra, A. Femius Koenderink·Feb 18, 2021SaveLearn
What drives adsorption of ions on surface of nanodiamonds in aqueous solutions?It is not yet clear what drives the adsorption of ions on detonation nanodiamonds (DNDs), which plays a critical role on the loading (unloading) of chemotherapeutic drugs on (from) the surface of…Farshad Saberi-Movahed, Donald W Brenner·Feb 18, 2021SaveLearn
Accelerated Simulations of Molecular Systems through Learning of their Effective DynamicsSimulations are vital for understanding and predicting the evolution of complex molecular systems. However, despite advances in algorithms and special purpose hardware, accessing the timescales…Pantelis R. Vlachas, Julija Zavadlav, Matej Praprotnik et al.·Feb 17, 2021SaveLearn
Using analog computers in today's largest computational challengesAnalog computers can be revived as a feasible technology platform for low precision, energy efficient and fast computing. We justify this statement by measuring the performance of a modern analog…Sven Köppel, Bernd Ulmann, Lars Heimann et al.·Feb 14, 2021SaveLearn
Numerical Solver for the out-of-equilibrium time dependent Boltzmann Collision operator: Application to 2D materialsThe Time Dependent Boltzmann equation (TDBE) is a viable option to study strongly out-of-equilibrium thermalization dynamics which are becoming increasingly critical for many novel physical…Indrajit Wadgaonkar, Michael Wais, Marco Battiato·Feb 13, 2021SaveLearn
A consistent and conservative Phase-Field model for thermo-gas-liquid-solid flows including liquid-solid phase changeIn the present study, a consistent and conservative Phase-Field model is developed to study thermo-gas-liquid-solid flows with liquid-solid phase change. The proposed model is derived with the help…Ziyang Huang, Guang Lin, Arezoo M. Ardekani·Feb 13, 2021SaveLearn
Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane Wave Basis SetA direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational,…Aleksei V. Ivanov, Gianluca Levi, Elvar Ö. Jónsson et al.·Feb 11, 2021SaveLearn
CMInject: Python framework for the numerical simulation of nanoparticle injection pipelinesCMInject simulates nanoparticle injection experiments of particles with diameters in the micrometer to nanometer-regime, e.g., for single-particle-imaging experiments. Particle-particle interactions…Simon Welker, Muhamed Amin, Jochen Küpper·Feb 11, 2021SaveLearn
Many-Configuration Markov-Chain Monte CarloWe propose a minimal generalization of the celebrated Markov-Chain Monte Carlo algorithm which allows for an arbitrary number of configurations to be visited at every Monte Carlo step. This is…Fedor Šimkovic, Riccardo Rossi·Feb 10, 2021SaveLearn
A positivity-preserving high-order weighted compact nonlinear scheme for compressible gas-liquid flowsWe present a robust, highly accurate, and efficient positivity- and boundedness-preserving diffuse interface method for the simulations of compressible gas-liquid two-phase flows with the…Man Long Wong, Jordan B. Angel, Michael F. Barad et al.·Feb 10, 2021SaveLearn
Physics-informed neural networks with hard constraints for inverse designInverse design arises in a variety of areas in engineering such as acoustic, mechanics, thermal/electronic transport, electromagnetism, and optics. Topology optimization is a major form of inverse…Lu Lu, Raphael Pestourie, Wenjie Yao et al.·Feb 9, 2021SaveLearn
Introduction to Machine Learning for the SciencesThis is an introductory machine-learning course specifically developed with STEM students in mind. Our goal is to provide the interested reader with the basics to employ machine learning in their own…Titus Neupert, Mark H Fischer, Eliska Greplova et al.·Feb 8, 2021SaveLearn
Physics-aware, deep probabilistic modeling of multiscale dynamics in the Small Data regimeThe data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of…Sebastian Kaltenbach, Phaedon-Stelios Koutsourelakis·Feb 8, 2021SaveLearn
Projection-based model reduction of dynamical systems using space-time subspace and machine learningThis paper considers the creation of parametric surrogate models for applications in science and engineering where the goal is to predict high-dimensional spatiotemporal output quantities of…Chi Hoang, Kenny Chowdhary, Kookjin Lee et al.·Feb 6, 2021SaveLearn
Understanding the input-output relationship of neural networks in the time series forecasting radon levels at Canfranc Underground LaboratoryUnderground physics experiments such as dark matter direct detection need to keep control of the background contribution. Hosting these experiments in underground facilities helps to minimize certain…Iñaki Rodríguez-García, Miguel Cárdenas-Montes·Feb 5, 2021SaveLearn
Hierarchical multiscale quantification of material uncertaintyThe macroscopic behavior of many materials is complex and the end result of mechanisms that operate across a broad range of disparate scales. An imperfect knowledge of material behavior across scales…Burigede Liu, Xingsheng Sun, Kaushik Bhattacharya et al.·Feb 4, 2021SaveLearn
Machine Learning for Auxiliary SourcesWe rewrite the numerical ansatz of the Method of Auxiliary Sources (MAS), typically used in computational electromagnetics, as a neural network, i.e. as a composed function of linear and activation…Daniele Casati·Feb 4, 2021SaveLearn
An electromagnetic physics constructor for low energy polarised X-/gamma ray transport in Geant4The production, application, and/or measurement of polarised X-/gamma rays are key to the fields of synchrotron science and X-/gamma-ray astronomy. The design, development and optimisation of…Jeremy M. C. Brown, Matthew R. Dimmock·Feb 4, 2021SaveLearn
On Geometric Fourier Particle In Cell MethodsIn this article we describe a unifying framework for variational electromagnetic particle schemes of spectral type, and we propose a novel spectral Particle-In-Cell (PIC) scheme that preserves a…Martin Campos Pinto, Jakob Ameres, Katharina Kormann et al.·Feb 3, 2021SaveLearn
Direct Flux Gradient Approximation to Close Moment Model for Kinetic EquationsTo close the moment model deduced from kinetic equations, the canonical approach is to provide an approximation to the flux function not able to be depicted by the moments in the reduced model. In…Ruo Li, Weiming Li, Lingchao Zheng·Feb 3, 2021SaveLearn
Lateral Drop Rebound on Hydrophobic and Chemically Heterogeneous SurfaceA drop rebounding from a hydrophobic and chemically heterogeneous surface is investigated using the multiphase lattice Boltzmann method. The behaviors of drop rebounding are dependent on the degrees…Tingting Ji, Yongcai Pan, Yufu Shao et al.·Feb 3, 2021SaveLearn
Two-step multi-resolution reconstruction-based compact gas-kinetic scheme on tetrahedral meshIn this paper, a third-order compact gas-kinetic scheme (GKS) on unstructured tetrahedral mesh is constructed for the compressible Euler and Navier-Stokes solutions. The time-dependent gas…Xing Ji, Fengxiang Zhao, Wei Shyy et al.·Feb 2, 2021SaveLearn
The first decade of unified gas kinetic schemeIn 2010, the unified gas kinetic scheme (UGKS) was proposed by Xu et al . (A unified gas-kinetic scheme for continuum and rarefied flows, Journal of Computational Physics, 2010). In the past decade,…Yajun Zhu, Kun Xu·Feb 2, 2021SaveLearn
Wang-Landau simulations with non-flat distributionsWe show how the well-known Wang-Landau method can be modified to produce non-flat distributions. Through the choice of a suitable profile this can lead to an increase in efficiency for some systems.…Stefan Schnabel, Wolfhard Janke·Feb 1, 2021SaveLearn