计算物理
Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in dierent communities,…
This paper shows the development of a multi-GPU version of a time-explicit finite volume solver for the Shallow-Water Equations (SWE) on a multi-GPU architecture. MPI is combined with CUDA-Fortran in order to use as many GPUs as needed. The…
Extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic…
This work describes a novel radiation algorithm designed to capture the three-dimensional, space-time resolved electromagnetic field structure emitted by large ensembles of charged particles. % in particle-in-cell (PIC) codes. The algorithm…
Recently, there has been much progress in the formulation and implementation of methods for generic many-particle simulations. These models, however, typically either do not utilize shared memory hardware or do not guarantee data-race…
The installation and maintenance of scientific software for research in experimental, phenomenological, and theoretical High Energy Physics (HEP) requires a considerable amount of time and expertise. While many tools are available to make…
The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…
Recent developments in diagnostic and computing technologies offer to leverage numerous forms of nonintrusive modeling approaches from data where machine learning can be used to build computationally cheap and accurate surrogate models. To…
A hallmark of meso-scale interfacial fluids is the multi-faceted, scale-dependent interfacial energy, which often manifests different characteristics across the molecular and continuum scale. The multi-scale nature imposes a challenge to…
Accurately solving phase interface plays a great role in modeling immiscible multiphase flow system. In this letter, we propose an accurate interface-capturing lattice Boltzmann method from the perspective of the modified Allen-Cahn…
A model of a bulk water system describing the vibrational motion of intramolecular and intermolecular modes is constructed, enabling analysis of its linear and nonlinear vibrational spectra, as well as the energy transfer processes between…
Analytic continuation is an essential step in extracting information about the dynamical properties of physical systems from quantum Monte Carlo (QMC) simulations. Different methods for analytic continuation have been proposed and are still…
magnum.np is a micromagnetic finite-difference library completely based on the tensor library PyTorch. The use of such a high level library leads to a highly maintainable and extensible code base which is the ideal candidate for the…
In this paper, we extend the unified kinetic particle (UGKP) method to the frequency-dependent radiative transfer equation with both absorption-emission and scattering processes. The extended UGKP method could not only capture the diffusion…
Due to the good performance of neural networks in high-dimensional and nonlinear problems, machine learning is replacing traditional methods and becoming a better approach for eigenvalue and wave function solutions of multi-dimensional…
Recently a novel two-dimensional (2D) C$_{60}$ based crystal called quasi-hexagonal-phase fullerene (QHPF) has been fabricated and demonstrated to be a promising candidate for 2D electronic devices [Hou et al. Nature 606, 507-510 (2022)].…
A coupled system of volume integral and hydrodynamic equations is solved to analyze electromagnetic scattering from nanostructures consisting of metallic and dielectric parts. In the metallic part, the hydrodynamic equation relates the free…
In this study, by attempting to eliminate the disadvantageous complexity of the existing particle generators, we present a discrete probabilistic scheme adapted for the discrete energy spectra in the GEANT4 simulations. In our multi-binned…