Interface reconstruction and advection schemes for volume of fluid method in axisymmetric coordinatesVolume of fluid(VOF) method is a sharp interface method employed for simulations of two phase flows. Interface in VOF is usually represented using piecewise linear line segments in each computational…Ananthan M, Gaurav Tomar·Feb 1, 2021SaveLearn
Microscale modelling of dielectrophoresis assembly processesThis work presents a microscale approach for simulating the dielectrophoresis (DEP) assembly of polarizable particles under an external electric field. The model is shown to capture interesting…Adriano Tiribocchi, Andrea Montessori, Marco Lauricella et al.·Jan 30, 2021SaveLearn
Efficient discovery of multiple minimum action pathways using Gaussian processWe present a new efficient transition pathway search method based on the least action principle and the Gaussian process regression method. Most pathway search methods developed so far rely on string…JaeHwan Shim, Juyong Lee, Jaejun Yu·Jan 30, 2021SaveLearn
Recurrent Localization Networks applied to the Lippmann-Schwinger EquationThe bulk of computational approaches for modeling physical systems in materials science derive from either analytical (i.e. physics based) or data-driven (i.e. machine-learning based) origins. In…Conlain Kelly, Surya R. Kalidindi·Jan 29, 2021SaveLearn
Benchmarking MD systems simulations on the Graphics Processing Unit and Multi-Core SystemsMolecular dynamics facilitates the simulation of a complex system to be analyzed at molecular and atomic levels. Simulations can last a long period of time, even months. Due to this cause the…Iuliana Marin, Nicolae Goga, Maria Goga·Jan 29, 2021SaveLearn
Efficient linear scaling mapping for permutation symmetric Fock spacesNumerically solving a second quantised many-body model in the permutation symmetric Fock space can be challenging for two reasons: (i) an increased complication in the calculations of the matrix…M. Ahsan Zeb·Jan 29, 2021SaveLearn
Carbon nanotubes collapse phase diagram with arbitrary number of walls. Collapse modes and macroscopic analogCarbon nanotubes tend to collapse when their diameters exceed a certain threshold, or when a sufficiently large external pressure is applied on their walls. Their radial stability of tubes has been…Y. Magnin, F. Rondepierre, W. Cui et al.·Jan 29, 2021SaveLearn
Porting WarpX to GPU-accelerated platformsWarpX is a general purpose electromagnetic particle-in-cell code that was originally designed to run on many-core CPU architectures. We describe the strategy followed to allow WarpX to use the…A. Myers, A. Almgren, L. D. Amorim et al.·Jan 28, 2021SaveLearn
cij: A Python code for quasiharmonic thermoelasticityThe Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline…Chenxing Luo, Xin Deng, Wenzhong Wang et al.·Jan 28, 2021SaveLearn
Rubrics for Charge Conserving Current Mapping in Finite Element Particle in Cell MethodsModeling of kinetic plasmas using electromagnetic particle in cell methods (EM-PIC) is a problem that is well worn, in that methods developed have been used extensively both understanding physics and…Zane D. Crawford, Scott O'Connor, John Luginsland et al.·Jan 28, 2021SaveLearn
Direct Energy Minimization Based on Exponential Transformation in Density Functional Calculations of Finite and Extended SystemsThe energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The…Aleksei V. Ivanov, Elvar Ö. Jónsson, Tejs Vegge et al.·Jan 28, 2021SaveLearn
Cubic-scaling all-electron GW calculations with a separable density-fitting space-time approachWe present an implementation of the GW space-time approach that allows cubic-scaling all-electron calculations with standard Gaussian basis sets without exploiting any localization nor sparsity…Ivan Duchemin, Xavier Blase·Jan 28, 2021SaveLearn
A holistic approach to computing first-arrival traveltimes using neural networksSince the original algorithm by John Vidale in 1988 to numerically solve the isotropic eikonal equation, there has been tremendous progress on the topic addressing an array of challenges including…Umair bin Waheed, Tariq Alkhalifah, Ehsan Haghighat et al.·Jan 28, 2021SaveLearn
Atomic-Level Features for Kinetic Monte Carlo Models of Complex Chemistry from Molecular Dynamics SimulationsThe high computational cost of evaluating atomic interactions recently motivated the development of computationally inexpensive kinetic models, which can be parametrized from MD simulations of…Vincent Dufour-Décieux, Rodrigo Freitas, Evan J. Reed·Jan 26, 2021SaveLearn
Central moments multiple relaxation time LBM for hemodynamic simulations in intracranial aneurysms: An in-vitro validation study using PIV and PC-MRIThe lattice Boltzmann method (LBM) has recently emerged as an efficient alternative to classical Navier-Stokes solvers. This is particularly true for hemodynamics in complex geometries. However, in…S. A. Hosseini, P. Berg, F. Huang et al.·Jan 25, 2021SaveLearn
Variational Multi-scale Super-resolution : A data-driven approach for reconstruction and predictive modeling of unresolved physicsThe variational multiscale (VMS) formulation formally segregates the evolution of the coarse-scales from the fine-scales. VMS modeling requires the approximation of the impact of the fine scales in…Aniruddhe Pradhan, Karthik Duraisamy·Jan 25, 2021SaveLearn
Time-dependent Monte Carlo in fissile systems with beta-delayed neutron precursorsIn the field of nuclear reactor physics, transient phenomena are usually studied using deterministic or hybrids methods. These methods require many approximations, such as: geometry, time and energy…Jaime Romero-Barrientos·Jan 22, 2021SaveLearn
A Set of Benchmark Tests for Validation of 3D Particle In Cell MethodsWhile the particle-in-cell (PIC) method is quite mature, verification and validation of both newly developed methods and individual codes has largely focused on an idiosyncratic choice of a few test…S. O'Connor, Z. D. Crawford, J. Verboncoeur et al.·Jan 22, 2021SaveLearn
Computing volume fractions and signed distances from triangulated surfaces immersed in unstructured meshesAvailable algorithms for the initialization of volume fractions typically utilize exact functions to model fluid interfaces, or they rely on computationally costly intersections between volume…Tobias Tolle, Dirk Gründing, Dieter Bothe et al.·Jan 21, 2021SaveLearn
Enhanced Preconditioner for JOREK MHD SolverThe JOREK extended magneto-hydrodynamic (MHD) code is a widely used simulation code for studying the non-linear dynamics of large-scale instabilities in divertor tokamak plasmas. Due to the large…I Holod, M Hoelzl, P S Verma et al.·Jan 20, 2021SaveLearn
tRecX -- an environment for solving time-dependent Schr\"odinger-like problemsTRecX is a C++ code for solving generalized inhomogeneous time-dependent Schr\"odinger-type equations id/dt = H[t,] + in arbitrary dimensions and in a variety of coordinate systems.…Armin Scrinzi·Jan 20, 2021SaveLearn
A Taylor Based Sampling Scheme for Machine Learning in Computational PhysicsMachine Learning (ML) is increasingly used to construct surrogate models for physical simulations. We take advantage of the ability to generate data using numerical simulations programs to train ML…Paul Novello, Gaël Poëtte, David Lugato et al.·Jan 20, 2021SaveLearn
First principles feasibility assessment of a topological insulator at the InAs/GaSb interfaceFirst principles simulations are conducted to shed light on the question of whether a two-dimensional topological insulator (2DTI) phase may be obtained at the interface between InAs and GaSb. To…Shuyang Yang, Derek Dardzinski, Andrea Hwang et al.·Jan 19, 2021SaveLearn
Training collective variables for enhanced sampling via neural networks based discriminant analysisA popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variables. For this…Luigi Bonati·Jan 18, 2021SaveLearn
OPES: On-the-fly Probability Enhanced Sampling MethodMolecular simulations are playing an ever increasing role, finding applications in fields as varied as physics, chemistry, biology and material science. However, many phenomena of interest take place…Michele Invernizzi·Jan 18, 2021SaveLearn