计算物理
In high temperature density functional theory simulations (from tens of eV to keV) the total number of Kohn-Sham orbitals is a critical quantity to get accurate results. To establish the relationship between the number of orbitals and the…
Frequency-domain wavefield solutions corresponding to the anisotropic acoustic wave equations can be used to describe the anisotropic nature of the earth. To solve a frequency-domain wave equation, we often need to invert the impedance…
Single-molecule experimental techniques track the real-time dynamics of molecules by recording a small number of experimental observables. Following these observables provides a coarse-grained, low-dimensional representation of the…
Data assimilation in subsurface flow systems is challenging due to the large number of flow simulations often required, and by the need to preserve geological realism in the calibrated (posterior) models. In this work we present a…
Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…
Scikit-HEP is a community-driven and community-oriented project with the goal of providing an ecosystem for particle physics data analysis in Python. Scikit-HEP is a toolset of approximately twenty packages and a few "affiliated" packages.…
The INFN Tier-1 located at CNAF in Bologna (Italy) is a center of the WLCG e-Infrastructure, supporting the 4 major LHC collaborations and more than 30 other INFN-related experiments. After multiple tests towards elastic expansion of CNAF…
The H-formulation, used abundantly for the simulation of high temperature superconductors, has shown to be a very versatile and easily implementable way of modeling electromagnetic phenomena involving superconducting materials. However, the…
Dynamics of protein self-assembly on the inorganic surface and the resultant geometric patterns are visualized using high-speed atomic force microscopy. The time dynamics of the classical macroscopic descriptors such as 2D Fast Fourier…
We implement the Multi-Rate Mass Transfer (MRMT) model for mobile-immobile transport in porous media within the open-source finite volume library \textsc{OpenFOAM}\reg \citep{Foundation2014}. Unlike other codes available in the literature…
This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…
Discrete updates of numerical partial differential equations (PDEs) rely on two branches of temporal integration. The first branch is the widely-adopted, traditionally popular approach of the method-of-lines (MOL) formulation, in which…
In an ever-increasing interest for Machine Learning (ML) and a favorable data development context, we here propose an original methodology for data-based prediction of two-dimensional physical fields. Polynomial Chaos Expansion (PCE),…
A novel boundary element formulation for solving problems involving eddy currents in the thin skin depth approximation is developed. It is assumed that the time-harmonic magnetic field outside the scatterers can be described using the…
Active- and transfer-learning are applied to polymer flows for the multiscale discovery of effective constitutive approximations required in viscoelastic flow simulation. The result is macroscopic rheology directly connected to a…
This paper presents a novel, more efficient proper orthogonal decomposition (POD) based reduced-order model (ROM) for compressible flows. In this POD model the governing equations, i.e., the conservation of mass, momentum, and energy…
We employ physics-informed neural networks (PINNs) to simulate the incompressible flows ranging from laminar to turbulent flows. We perform PINN simulations by considering two different formulations of the Navier-Stokes equations: the…
The 3D quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam-plasma interactions. In this algorithm, the plasma response to a non-evolving laser or…
We present a novel numerical method to solve the incompressible Navier-Stokes equations for two-phase flows with phase change, using a one-fluid approach. Separate phases are tracked using a geometric Volume-Of-Fluid (VOF) method with…
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials.…