In this paper, a simple field function is presented for facilitating the solution of complex and dynamic fluid-solid systems on Cartesian grids with interface-resolved fluid-fluid, fluid-solid, and solid-solid interactions. For a Cartesian-grid-discretized computational domain segmented by a set of solid bodies, this field function explicitly tracks each subdomain with multiple resolved interfacial node layers. As a result, the presented field function enables low-memory-cost multidomain node mapping, efficient node remapping, fast collision detection, and expedient surface force integration. Implementation algorithms for the field function and its described functionalities are also presented. Equipped with a deterministic multibody collision model, numerical experiments involving fluid-solid systems with flow conditions ranging from subsonic to supersonic states are conducted to validate and illustrate the applicability of the proposed field function.
We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully compute high-harmonic generation (HHG) of H2 and H2O. The present implementation will open a way to the first-principle theoretical study of intense-field and attosecond-pulse induced ultrafast phenomena in general molecules.
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 representation to implement the approximate TD propagator in AES. Most of the elements in TDKS matrix are directly computed in Cartesian coordinate grid (CCG). To demonstrate the internal consistency of our proposed scheme, we computed the TD dipole moment and high harmonic generation spectra using an adiabatic local density approximation. The comparison with availa…
Recently published formulas for the surface and regular solid spherical harmonics and for the expansion of the product of two normalized associated Legendre functions with different centers in ellipsoidal coordinates (Telhat Ozdogan, Metin Orbay, Czech.J.Phys., 52(2002)1297) are critically analyzed. It is demonstrated that the presented in this work formulas are not original and they are available in the literature or can easily be obtained from the published in the literature formulas by changing the summation indices.
We propose a constraint preserving discontinuous Galerkin method for ideal compressible MHD in two dimensions and using Cartesian grids, which automatically maintains the global divergence-free property. The approximation of the magnetic field is achieved using Raviart-Thomas polynomials and the DG scheme is based on evolving certain moments of these polynomials which automatically guarantees divergence-free property. We also develop HLL-type multi-dimensional Riemann solvers to estimate the electric field at vertices which are consistent with the 1-D Riemann solvers. When limiters are used, t…
An arbitrary order finite difference method for curved boundary domains with Cartesian grid is proposed. The technique handles in a universal manner Dirichlet, Neumann or Robin condition. We introduce the Reconstruction Off-site Data (ROD) method, that transfers in polynomial functions the information located on the physical boundary. Three major advantages are: (1) a simple description of the physical boundary with Robin condition using a collection of points; (2) no analytical expression (implicit or explicit) is required, particularly the ghost cell centroids' projection are not needed; (3)…
Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a variational DFT method for atoms and molecules \emph{completely} in a Cartesian grid. The non-relativistic Kohn-Sham equation is solved by using an LCAO-MO ansatz. Atom-centered localized basis set, electron density, molecular orbitals, two-body potentials are directly constructed on the grid. We adopt a Fourier convolution method for classical Coulomb potentials by m…
A ghost-cell immersed boundary method for the shallow water equations on Cartesian grids: mass conservation and wetting and drying over variable topography
We present an open-source adaptive front-tracking solver for biological capsules in viscous flows. The membrane elastic and bending forces are solved on a Lagrangian triangulation using a linear Finite Element Method and a paraboloid fitting method. The fluid flow is solved on an octree adaptive grid using the open-source platform Basilisk. The Lagrangian and Eulerian grids communicate using an Immersed Boundary Method by means of Peskin-like regularized Dirac delta functions. We demonstrate the accuracy of our solver with extensive validations: in Stokes conditions against the Boundary Integr…
A discontinuous Galerkin time-domain (DGTD) method based on dynamically adaptive Cartesian meshes (ACM) is developed for a full-wave analysis of electromagnetic fields in dispersive media. Hierarchical Cartesian grids offer simplicity close to that of structured grids and the flexibility of unstructured grids while being highly suited for adaptive mesh refinement (AMR). The developed DGTD-ACM achieves a desired accuracy by refining non-conformal meshes near material interfaces to reduce stair-casing errors without sacrificing the high efficiency afforded with uniform Cartesian meshes. Moreover…
Two methods for solid body representation in flow simulations available in the Pencil Code are the immersed boundary method and overset grids. These methods are quite different in terms of computational cost, flexibility and numerical accuracy. We present here an investigation of the use of the different methods with the purpose of assessing their strengths and weaknesses. At present, the overset grid method in the Pencil Code can only be used for representing cylinders in the flow. For this task it surpasses the immersed boundary method in yielding highly accurate solutions at moderate comput…
An expression of the filtered Eulerian drag force is proposed based on the second order Taylor polynomial approximation of the microscopic Eulerian drag coefficient. Theoretical computations of the expression are performed at low Reynolds numbers based on an available microscopic drag model. It shows that four sub-grid quantities, i.e., the gas drift velocity, the solid drift velocity, the scalar variance of solid volume fraction and a third-order moment, defined as the covariance of squared solid volume fraction and the slip velocity, are significant for an accurate estimation of the filtered…
In this work we present new second order semi-discrete central schemes for systems of hyperbolic conservation laws on curvilinear grids. Our methods generalise the two-dimensional central-upwind schemes developed by Kurganov and Tadmor. In these schemes we account for area and volume changes in the numerical flux functions due to the non-cartesian geometries. In case of vectorial conservation laws we introduce a general prescription of the geometrical source terms valid for various orthogonal curvilinear coordinate systems. The methods are applied to the two-dimensional Euler equations of invi…
The Poisson equation is commonly encountered in engineering, for instance in computational fluid dynamics (CFD) where it is needed to compute corrections to the pressure field to ensure the incompressibility of the velocity field. In the present work, we propose a novel fully convolutional neural network (CNN) architecture to infer the solution of the Poisson equation on a 2D Cartesian grid with different resolutions given the right hand side term, arbitrary boundary conditions and grid parameters. It provides unprecedented versatility for a CNN approach dealing with partial differential equat…
The numerical resolution efficiency of phase-field models is limited by grid friction, grid anisotropy and pinning. The 1D sharp phase-field model eliminates grid friction and pinning by a global restoration of Translational Invariance (TI) in the discretized phase-field equation (Phys. Rev. Lett. 121, 025501, 2018). In 3D global TI restricts the beneficial modeling properties to a finite number of fixed interface orientations. We propose an accurate scheme to restore TI locally in the local interface normal direction. At one-grid-point interface resolutions, the new model captures the formati…
The use of Bateman method for solving the two-variable version of the Lippmann-Schwinger equation without recourse to partial-wave decomposition is investigated. Bateman method is based on a special kind of interpolation of the momentum representation of the potential on a multi-variate grid. A suitable scheme for the generation of a multi-variate Cartesian grid is described. The method is tested in the nucleon-nucleon scattering employing a model two-nucleon potential. Our results show that the Bateman method is capable of producing quite accurate solutions with relatively small number of gri…
