Computational Physics
In this article we describe a unifying framework for variational electromagnetic particle schemes of spectral type, and we propose a novel spectral Particle-In-Cell (PIC) scheme that preserves a discrete Hamiltonian structure. Our work is…
A drop rebounding from a hydrophobic and chemically heterogeneous surface is investigated using the multiphase lattice Boltzmann method. The behaviors of drop rebounding are dependent on the degrees of the hydrophobicity and heterogeneity…
In this paper, a third-order compact gas-kinetic scheme (GKS) on unstructured tetrahedral mesh is constructed for the compressible Euler and Navier-Stokes solutions. The time-dependent gas distribution function at a cell interface is used…
In 2010, the unified gas kinetic scheme (UGKS) was proposed by Xu et al . (A unified gas-kinetic scheme for continuum and rarefied flows, Journal of Computational Physics, 2010). In the past decade, many numerical techniques have been…
The non-equilibrium gas dynamics is described by the Boltzmann equation, which can be solved numerically through the deterministic and stochastic methods. Due to the complicated collision term of the Boltzmann equation, many kinetic…
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show how the explicit modeling of the different character of the…
In a recent paper, we proposed the adaptive shift method for correcting the undersampling bias of the initiator-FCIQMC. The method allows faster convergence with the number of walkers to the FCI limit than the normal initiator method,…
Accurate thermodynamic simulations of correlated fermions using path integral Monte Carlo (PIMC) methods are of paramount importance for many applications such as the description of ultracold atoms, electrons in quantum dots, and warm-dense…
Fingerprint distances, which measure the similarity of atomic environments, are commonly calculated from atomic environment fingerprint vectors. In this work we present the simplex method which can perform the inverse operation, i.e.…
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…