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Register a new userAccelerating a FFT-based solver for numerical homogenization of periodic media by conjugate gradients
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In this short note, we present a new technique to accelerate the convergence of a FFT-based solver for numerical homogenization of complex periodic media proposed by Moulinec and Suquet in 1994. The approach proceeds from discretization of the governing integral equation by the trigonometric collocation method due to Vainikko (2000), to give a linear system which can be efficiently solved by conjugate gradient methods. Computational experiments confirm robustness of the algorithm with respect to its internal parameters and demonstrate significant increase of the convergence rate for problems with high-contrast coefficients at a low overhead per iteration.
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In this paper, we first introduce the reader to the Basic Scheme of Moulinec and Suquet in the setting of quasi-static linear elasticity, which takes advantage of the fast Fourier transform on homogenized microstructures to accelerate otherwise time-consuming computations. By means of an asymptotic expansion, a hierarchy of linear problems is derived, whose solutions are looked at in detail. It is highlighted how these generalized homogenization problems depend on each other. We extend the Basic Scheme to fit this new problem class and give some numerical results for the first two problem orders.
In this paper we present a customized finite-difference-time-domain (FDTD) Maxwell solver for the particle-in-cell (PIC) algorithm. The solver is customized to effectively eliminate the numerical Cerenkov instability (NCI) which arises when a plasma (neutral or non-neutral) relativistically drifts on a grid when using the PIC algorithm. We control the EM dispersion curve in the direction of the plasma drift of a FDTD Maxwell solver by using a customized higher order finite difference operator for the spatial derivative along the direction of the drift ($hat 1$ direction). We show that this eliminates the main NCI modes with moderate $vert k_1 vert$, while keeps additional main NCI modes well outside the range of physical interest with higher $vert k_1 vert$. These main NCI modes can be easily filtered out along with first spatial aliasing NCI modes which are also at the edge of the fundamental Brillouin zone. The customized solver has the possible advantage of improved parallel scalability because it can be easily partitioned along $hat 1$ which typically has many more cells than other directions for the problems of interest. We show that FFTs can be performed locally to current on each partition to filter out the main and first spatial aliasing NCI modes, and to correct the current so that it satisfies the continuity equation for the customized spatial derivative. This ensures that Gauss Law is satisfied. We present simulation examples of one relativistically drifting plasmas, of two colliding relativistically drifting plasmas, and of nonlinear laser wakefield acceleration (LWFA) in a Lorentz boosted frame that show no evidence of the NCI can be observed when using this customized Maxwell solver together with its NCI elimination scheme.
A hybrid Maxwell solver for fully relativistic and electromagnetic (EM) particle-in-cell (PIC) codes is described. In this solver, the EM fields are solved in $k$ space by performing an FFT in one direction, while using finite difference operators in the other direction(s). This solver eliminates the numerical Cerenkov radiation for particles moving in the preferred direction. Moreover, the numerical Cerenkov instability (NCI) induced by the relativistically drifting plasma and beam can be eliminated using this hybrid solver by applying strategies that are similar to those recently developed for pure FFT solvers. A current correction is applied for the charge conserving current deposit to correctly account for the EM calculation in hybrid Yee-FFT solver. A theoretical analysis of the dispersion properties in vacuum and in a drifting plasma for the hybrid solver is presented, and compared with PIC simulations with good agreement obtained. This hybrid solver is applied to both 2D and 3D Cartesian and quasi-3D (in which the fields and current are decomposed into azimuthal harmonics) geometries. Illustrative results for laser wakefield accelerator simulation in a Lorentz boosted frame using the hybrid solver in the 2D Cartesian geometry are presented, and compared against results from 2D UPIC-EMMA simulation which uses a pure spectral Maxwell solver, and from OSIRIS 2D lab frame simulation using the standard Yee solver. Very good agreement is obtained which demonstrates the feasibility of using the hybrid solver for high fidelity simulation of relativistically drifting plasma with no evidence of the numerical Cerenkov instability.
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based on the localized resolution of the identity approximation by which two-electron Coulomb repulsion integrals can be obtained by only computing two-center quantities -- a feature that is highly beneficial to NAOs. By exploiting the locality of basis functions and efficient prescreening of the intermediate three- and two-index tensors, one can achieve a linear scaling of the computational cost for building the HFX matrix with respect to the system size. Our implementation is massively parallel, thanks to a MPI/OpenMP hybrid parallelization strategy for distributing the computational load and memory storage. All these factors add together to enable highly efficient hybrid functional calculations for large-scale periodic systems. In this work we describe the key algorithms and implementation details for the HFX build as implemented in the ABACUS code package. The performance and scalability of our implementation with respect to the system size and the number of CPU cores are demonstrated for selected benchmark systems up to 4096 atoms.
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only recently been scrutinized thoroughly, focusing on a specific task, namely selecting a popular density functional, and using unusually high, extremely precise numerical settings for investigating 71 monoatomic crystals. Little is known, however, about method- and code-specific uncertainties that arise under numerical settings that are commonly used in practice. We shed light on this issue by investigating the deviations in total and relative energies as a function of computational parameters. Using typical settings for basis sets and k-grids, we compare results for 71 elemental and 63 binary solids obtained by three different electronic-structure codes that employ fundamentally different strategies. On the basis of the observed trends, we propose a simple, analytical model for the estimation of the errors associated with the basis-set incompleteness. We cross-validate this model using ternary systems obtained from the NOMAD Repository and discuss how our approach enables the comparison of the heterogeneous data present in computational materials databases.
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