Computational Physics
A parallel, relativistic, three-dimensional particle-in-cell code SPACE has been developed for the simulation of electromagnetic fields, relativistic particle beams, and plasmas. In addition to the standard second-order Particle-in-Cell…
The gVOF package includes a complete and self-contained set of routines for volume of fluid initialization, interface reconstruction and fluid advection, which are used to implement several accurate and efficient geometric volume of fluid…
The nonlinear dimer obtained through the nonlinear Schr{\"o}dinger equation has been a workhorse for the discovery the role nonlinearity plays in strongly interacting systems. While the analysis of the stationary states demonstrates the…
In this work, we develop a novel Monte Carlo method for solving the electromagnetic scattering problem. The method is based on a formal solution of the scattering problem as a modified Born series whose coefficients are found by a conformal…
Simulation of multiphase flow in porous media is crucial for the effective management of subsurface energy and environment related activities. The numerical simulators used for modeling such processes rely on spatial and temporal…
Over the past decade machine learning has made significant advances in approximating density functionals, but whether this signals the end of human-designed functionals remains to be seen. Ryan Pederson, Bhupalee Kalita and Kieron Burke…
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…
Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…
Physics-informed neural networks (PINNs) have been proposed to learn the solution of partial differential equations (PDE). In PINNs, the residual form of the PDE of interest and its boundary conditions are lumped into a composite objective…
Full-waveform inversion is a cutting-edge methodology for recovering high-resolution subsurface models. However, one of the main conventional full-waveform optimization problems challenges is cycle-skipping, usually leading us to an…
M\"ossbauer spectroscopy, which provides knowledge related to electronic states in materials, has been applied to various fields such as condensed matter physics and material sciences. In conventional spectral analyses based on least-square…
Spurious currents, which are often observed near a curved interface in the multiphase simulations by diffuse interface methods, are unphysical phenomena and usually damage the computational accuracy and stability. In this paper, the…
In this communication, we present a new approach towards RT-TDDFT through time-dependent KS equations based on an \emph{adiabatic eigenstate subspace} (AES) procedure. It introduces a second-order split operator technique in energy…
We introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical…
The HEP Software Foundation was founded in 2014 to tackle common problems of software development and sustainability for high-energy physics. In this paper we outline the motivation for the founding of the organisation and give a brief…
Nanobem is a Matlab toolbox for the solution of Maxwell's equations for nanophotonic systems and the computation of resonance modes, sometimes also referred to as quasinormal modes or resonance states. It is based on a Galerkin scheme for…
Zombie States are a recently introduced formalism to describe coupled coherent Fermionic states which address the Fermionic sign problem in a computationally tractable manner. Previously it has been shown that Zombie States with fractional…
We present LBcuda, a GPU accelerated version of LBsoft, our open-source MPI-based software for the simulation of multi-component colloidal flows. We describe the design principles, the optimization and the resulting performance as compared…
Numerical solutions of partial differential equations (PDEs) require expensive simulations, limiting their application in design optimization, model-based control, and large-scale inverse problems. Surrogate modeling techniques seek to…
The discovery of new multicomponent inorganic compounds can provide direct solutions to many scientific and engineering challenges, yet the vast size of the uncharted material space dwarfs current synthesis throughput. While the…