Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI MethodRecent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate…Norm M. Tubman, C. Daniel Freeman, Daniel S. Levine et al.·Jul 2, 2018SaveLearn
The Droplet Formation-Dissolution Transition in Different Ensembles: Finite-Size Scaling from Two PerspectivesThe formation and dissolution of a droplet is an important mechanism related to various nucleation phenomena. Here, we address the droplet formation-dissolution transition in a two-dimensional…Franz Paul Spitzner, Johannes Zierenberg, Wolfhard Janke·Jul 2, 2018SaveLearn
Revisiting the semi-flexible entangled chains of polymer in the carbyne modelThe Monte Carlo carbyne model is modified to investigate the glass transition of the semi-flexible entangled polymer chains. The stochastic bombardment between monomers are monitored by Metropolis…C. H. Wong, L. Xue, E. A. Buntov et al.·Jul 2, 2018SaveLearn
Efficient p-multigrid method based on an exponential time discretization for compressible steady flowsAn efficient multigrid framework is developed for the time marching of steady-state compressible flows with a spatially high-order (p-order polynomial) modal discontinuous Galerkin method. The core…Shu-Jie Li·Jun 30, 2018SaveLearn
Spontaneous Charge aggregation and Polarization Model for Electric Discharges in CloudsIn present models cloud based lightning forms as a consequence of the earth's gravitational and/or electromagnetic fields. Our simplified field-free model probes the random aggregation of a…M. Tsouchnika, M. Kanetidis, P. Argyrakis et al.·Jun 30, 2018SaveLearn
Crystal nucleation along an entropic pathway: Teaching liquids how to transitionWe combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of…Caroline Desgranges, Jerome Delhommelle·Jun 29, 2018SaveLearn
Spherical harmonics method for computing the image stress due to a spherical voidWe develop an efficient numerical method for calculating the image stress field induced by spherical voids in materials. The method is applied to dislocation-void interactions in dislocation dynamics…Yifan Wang, Xiaohan Zhang, Wei Cai·Jun 28, 2018SaveLearn
The Voigt and complex error function: Humlíček's rational approximation generalizedAccurate yet efficient computation of the Voigt and complex error function is a challenge since decades in astrophysics and other areas of physics. Rational approximations have attracted considerable…Franz Schreier·Jun 28, 2018SaveLearn
THERMAID - A matlab package for thermo-hydraulic modeling and fracture stability analysis in fractured reservoirsUnderstanding the dynamics of naturally fractured systems and fractured reservoirs in terms of flow, heat transport and fracture stability (e.g. induced seismicity) is important for a range of…Gunnar Jansen, Benoît Valley, Stephen A. Miller·Jun 28, 2018SaveLearn
Three-dimensional honeycomb carbon: Junction line distortion and novel emergent fermionsCarbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we…Junping Hu, Weikang Wu, Chengyong Zhong et al.·Jun 28, 2018SaveLearn
Energy minimization of 2D incommensurate heterostructuresWe derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact…Paul Cazeaux, Mitchell Luskin, Daniel Massatt·Jun 27, 2018SaveLearn
Electronic structure and bond relaxation at Na/Ta(110) interfaces and 1D-chain and 2D-ring Ta metal structures on Na(110)We investigated the mechanism of Na/Ta(110) and Ta/Na(110) interfaces using a combination of bond band barrier (BBB) and zone selective electron spectroscopy (ZES) correlation. We found that 7/9 ML…Maolin Bo, Li Lei, Chuang Yao et al.·Jun 27, 2018SaveLearn
An Adaptive Volumetric Flux Boundary Condition for Lattice Boltzmann MethodsThis paper presents a spatially and temporally adaptive boundary condition to specify the volumetric flux for lattice Boltzmann methods. The approach differs from standard velocity boundary…James E. McClure, Zhe Li, Adrian P. Sheppard et al.·Jun 27, 2018SaveLearn
Quantum-chemical insights from interpretable atomistic neural networksWith the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily…Kristof T. Schütt, Michael Gastegger, Alexandre Tkatchenko et al.·Jun 27, 2018SaveLearn
Adaptive Resolution Molecular Dynamics Technique: Down to the EssentialWe investigate the role of the thermodynamic (TD) force, as an essential and sufficient technical ingredient for an efficient and accurate adaptive resolution algorithm. Such a force applied in the…Christian Krekeler, Animesh Agarwal, Christoph Junghans et al.·Jun 26, 2018SaveLearn
Generalized micropolar continualization of 1D beam latticesThe enhanced continualization approach proposed in this paper is aimed to overcome some drawbacks observed in the homogenization of beam lattices. To this end an enhanced homogenization technique is…Andrea Bacigalupo, Luigi Gambarotta·Jun 25, 2018SaveLearn
Phase-field modeling of solute precipitation and dissolutionA phase-field approach to the dynamics of liquid-solid interfaces that evolve due to precipitation and/or dissolution is presented. For the purpose of illustration and comparison with other methods,…Zhijie Xu, Paul Meakin·Jun 25, 2018SaveLearn
A Boundary Thickening-based Direct Forcing Immersed Boundary Method for Fully Resolved Simulation of Particle-laden FlowsA boundary thickening-based direct forcing (BTDF) immersed boundary (IB) method is proposed for fully resolved simulation of incompressible viscous flows laden with finite size particles. By slightly…Maoqiang Jiang, Zhaohui Liu·Jun 25, 2018SaveLearn
Kinetic multiscale scheme based on the discrete-velocity and lattice-Boltzmann methodsA novel hybrid computational method based on the discrete-velocity (DV) approximation, including the lattice-Boltzmann (LB) technique, is proposed. Numerical schemes for the kinetic equations are…V. V. Aristov, O. V. Ilyin, O. A. Rogozin·Jun 24, 2018SaveLearn
Physics-Inspired Optimization for Quadratic Unconstrained Problems Using a Digital AnnealerThe Fujitsu Digital Annealer (DA) is designed to solve fully connected quadratic unconstrained binary optimization (QUBO) problems. It is implemented on application-specific CMOS hardware and…Maliheh Aramon, Gili Rosenberg, Elisabetta Valiante et al.·Jun 22, 2018SaveLearn
On the accuracy of spectral solvers for micromechanics based fatigue modelingA framework based on FFT is proposed for micromechanical fatigue modeling of polycrystals as alternative to the Finite Element method (FEM). The variational FFT approach is used with a crystal…Sergio Lucarini, Javier Segurado·Jun 22, 2018SaveLearn
Numerical Simulation Of Impregnation In Porous Media By Self-organized Gradient Percolation MethodThe aim of this work is to develop a new numerical method to overcome the computational difficulties of numerical simulation of unsaturated impregnation in porous media. The numerical analysis by…Anh Khoa Nguyen, Eric Blond, Thomas Sayet et al.·Jun 22, 2018SaveLearn
Estimation of groundwater storage from seismic data using deep learningConvolutional neural networks can provide a potential framework to characterize groundwater storage from seismic data. Estimation of key components such as the amount of groundwater stored in an…Timo Lähivaara, Alireza Malehmir, Antti Pasanen et al.·Jun 21, 2018SaveLearn
A simple and efficient numerical procedure to compute the inverse Langevin function with high accuracyThe inverse Langevin function is a fundamental part of the statistical chain models used to describe the behavior of polymeric-like materials, appearing also in other fields such as magnetism,…José María Benitez, Francisco Javier Montáns·Jun 21, 2018SaveLearn
Interplay of Sensor Quantity, Placement and System Dimensionality on Energy Sparse Reconstruction of Fluid FlowsReconstruction of fine-scale information from sparse data is relevant to many practical fluid dynamic applications where the sensing is typically sparse. Fluid flows in an ideal sense are…Chen Lu, Balaji Jayaraman·Jun 21, 2018SaveLearn