arXiv subjects

Lexing Ying

Publications and source records attributed to Lexing Ying.

At least 163 records · Page 9Linked to original sources

arXiv2016

SCDM-k: Localized orbitals for solids via selected columns of the density matrix

The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of delocalized Kohn-Sham orbitals for insulators and semiconductors with $Γ$ point sampling of the Brillouin zone. In this work we generalize the SCDM method to Kohn-Sham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids. We demonstrate that our new method, called SCDM-k, is by construction gauge independent and is a natural way to describe localized orbitals. SCDM-k computes localized orbitals without the use of an optimization procedure, and thus does not suffer from the possibility of being trapped in a local minimum. Furthermore, the computational complexity of using SCDM-k to construct orthogonal and localized orbitals scales as O(N log N ) where N is the total number of k-points in the Brillouin zone. SCDM-k is therefore efficient even when a large number of k-points are used for Brillouin zone sampling. We demonstrate the numerical performance of SCDM-k using systems with model potentials in two and three dimensions.

physics.comp-ph↗

arXiv2016

Tensor Network Skeletonization

We introduce a new coarse-graining algorithm, tensor network skeletonization, for the numerical computation of tensor networks. This approach utilizes a structure-preserving skeletonization procedure to remove short-range correlations effectively at every scale. This approach is first presented in the setting of 2D statistical Ising model and is then extended to higher dimensional tensor networks and disordered systems. When applied to the Euclidean path integral formulation, this approach also gives rise to new efficient representations of the ground states for 1D and 2D quantum Ising models.

math.NA↗

arXiv2016

Adaptively compressed polarizability operator for accelerating large scale \textit{ab initio} phonon calculations

Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon calculations typically scales steeply as $\mathcal{O}(N_e^4)$, where $N_e$ is the number of electrons in the system. In this work, we develop a new method to reduce the computational complexity of computing the full dynamical matrix, and hence the phonon spectrum, to $\mathcal{O}(N_e^3)$. The key concept for achieving this is to compress the polarizability operator adaptively with respect to the perturbation of the potential due to the change of the atomic configuration. Such adaptively compressed polarizability operator (ACP) allows accurate computation of the phonon spectrum. The reduction of complexity only weakly depends on the size of the band gap, and our method is applicable to insulators as well as semiconductors with small band gaps. We demonstrate the effectiveness of our method using one-dimensional and two-dimensional model problems.

math.NA↗

arXiv2016

Additive Sweeping Preconditioner for the Helmholtz Equation

We introduce a new additive sweeping preconditioner for the Helmholtz equation based on the perfect matched layer (PML). This method divides the domain of interest into thin layers and proposes a new transmission condition between the subdomains where the emphasis is on the boundary values of the intermediate waves. This approach can be viewed as an effective approximation of an additive decomposition of the solution operator. When combined with the standard GMRES solver, the iteration number is essentially independent of the frequency. Several numerical examples are tested to show the efficiency of this new approach.

math.NA↗

arXiv2015

Fast algorithm for periodic density fitting for Bloch waves

We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational cost of the algorithm scales as $\mathcal{O}\bigl(N_{\text{grid}} N^2 + N_{\text{grid}} NK \log (NK)\bigr)$, where $N_{\text{grid}}$ is number of spatial grid points, $K$ is the number of sampling $k$-points in first Brillouin zone, and $N$ is the number of bands under consideration. We validate the algorithm by numerical examples in both two and three dimensions.

math.NA↗

arXiv2015

Sparsifying preconditioner for soliton calculations

We develop a robust and efficient method for soliton calculations for nonlinear Schrödinger equations. The method is based on the recently developed sparsifying preconditioner combined with Newton's iterative method. The performance of the method is demonstrated by numerical examples of gap solitons in the context of nonlinear optics.

math.NA↗

arXiv2015

A technique for updating hierarchical skeletonization-based factorizations of integral operators

We present a method for updating certain hierarchical factorizations for solving linear integral equations with elliptic kernels. In particular, given a factorization corresponding to some initial geometry or material parameters, we can locally perturb the geometry or coefficients and update the initial factorization to reflect this change with asymptotic complexity that is polylogarithmic in the total number of unknowns and linear in the number of perturbed unknowns. We apply our method to the recursive skeletonization factorization and hierarchical interpolative factorization and demonstrate scaling results for a number of different 2D problem setups.

math.NA↗

arXiv2015

Multidimensional Butterfly Factorization

This paper introduces the multidimensional butterfly factorization as a data-sparse representation of multidimensional kernel matrices that satisfy the complementary low-rank property. This factorization approximates such a kernel matrix of size $N\times N$ with a product of $Ø(\log N)$ sparse matrices, each of which contains $Ø(N)$ nonzero entries. We also propose efficient algorithms for constructing this factorization when either (i) a fast algorithm for applying the kernel matrix and its adjoint is available or (ii) every entry of the kernel matrix can be evaluated in $Ø(1)$ operations. For the kernel matrices of multidimensional Fourier integral operators, for which the complementary low-rank property is not satisfied due to a singularity at the origin, we extend this factorization by combining it with either a polar coordinate transformation or a multiscale decomposition of the integration domain to overcome the singularity. Numerical results are provided to demonstrate the efficiency of the proposed algorithms.

math.NA↗

arXiv2015

Crystal image analysis using $2D$ synchrosqueezed transforms

We propose efficient algorithms based on a band-limited version of 2D synchrosqueezed transforms to extract mesoscopic and microscopic information from atomic crystal images. The methods analyze atomic crystal images as an assemblage of non-overlapping segments of 2D general intrinsic mode type functions, which are superpositions of non-linear wave-like components. In particular, crystal defects are interpreted as the irregularity of local energy; crystal rotations are described as the angle deviation of local wave vectors from their references; the gradient of a crystal elastic deformation can be obtained by a linear system generated by local wave vectors. Several numerical examples of synthetic and real crystal images are provided to illustrate the efficiency, robustness, and reliability of our methods.

math.NA↗

arXiv2015

Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost

Electron repulsion integral tensor has ubiquitous applications in quantum chemistry calculations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with $\mathcal{O}(n N^2 \log N)$ computational cost, where $N$ is the number of orbital functions and $n$ is the number of spatial grid points that the discretization of each orbital function has. The algorithm is based on a novel strategy of density fitting using a selection of a subset of spatial grid points to approximate the pair products of orbital functions on the whole domain.

math.NA↗

arXiv2015

Butterfly Factorization

The paper introduces the butterfly factorization as a data-sparse approximation for the matrices that satisfy a complementary low-rank property. The factorization can be constructed efficiently if either fast algorithms for applying the matrix and its adjoint are available or the entries of the matrix can be sampled individually. For an $N \times N$ matrix, the resulting factorization is a product of $O(\log N)$ sparse matrices, each with $O(N)$ non-zero entries. Hence, it can be applied rapidly in $O(N\log N)$ operations. Numerical results are provided to demonstrate the effectiveness of the butterfly factorization and its construction algorithms.

math.NA↗

arXiv2015

Hierarchical interpolative factorization for elliptic operators: integral equations

This paper introduces the hierarchical interpolative factorization for integral equations (HIF-IE) associated with elliptic problems in two and three dimensions. This factorization takes the form of an approximate generalized LU decomposition that permits the efficient application of the discretized operator and its inverse. HIF-IE is based on the recursive skeletonization algorithm but incorporates a novel combination of two key features: (1) a matrix factorization framework for sparsifying structured dense matrices and (2) a recursive dimensional reduction strategy to decrease the cost. Thus, higher-dimensional problems are effectively mapped to one dimension, and we conjecture that constructing, applying, and inverting the factorization all have linear or quasilinear complexity. Numerical experiments support this claim and further demonstrate the performance of our algorithm as a generalized fast multipole method, direct solver, and preconditioner. HIF-IE is compatible with geometric adaptivity and can handle both boundary and volume problems. MATLAB codes are freely available.

math.NA↗

arXiv2015

Hierarchical interpolative factorization for elliptic operators: differential equations

This paper introduces the hierarchical interpolative factorization for elliptic partial differential equations (HIF-DE) in two (2D) and three dimensions (3D). This factorization takes the form of an approximate generalized LU/LDL decomposition that facilitates the efficient inversion of the discretized operator. HIF-DE is based on the multifrontal method but uses skeletonization on the separator fronts to sparsify the dense frontal matrices and thus reduce the cost. We conjecture that this strategy yields linear complexity in 2D and quasilinear complexity in 3D. Estimated linear complexity in 3D can be achieved by skeletonizing the compressed fronts themselves, which amounts geometrically to a recursive dimensional reduction scheme. Numerical experiments support our claims and further demonstrate the performance of our algorithm as a fast direct solver and preconditioner. MATLAB codes are freely available.

math.NA↗

arXiv2015

Recursive Sweeping Preconditioner for the 3D Helmholtz Equation

This paper introduces the recursive sweeping preconditioner for the numerical solution of the Helmholtz equation in 3D. This is based on the earlier work of the sweeping preconditioner with the moving perfectly matched layers (PMLs). The key idea is to apply the sweeping preconditioner recursively to the quasi-2D auxiliary problems introduced in the 3D sweeping preconditioner. Compared to the non-recursive 3D sweeping preconditioner, the setup cost of this new approach drops from $O(N^{4/3})$ to $O(N)$, the application cost per iteration drops from $O(N\log N)$ to $O(N)$, and the iteration count only increases mildly when combined with the standard GMRES solver. Several numerical examples are tested and the results are compared with the non-recursive sweeping preconditioner to demonstrate the efficiency of the new approach.

math.NA↗

arXiv2015

A Multiscale Butterfly Algorithm for Multidimensional Fourier Integral Operators

This paper presents an efficient multiscale butterfly algorithm for computing Fourier integral operators (FIOs) of the form $(\mathcal{L} f)(x) = \int_{R^d}a(x,ξ) e^{2πıΦ(x,ξ)}\hat{f}(ξ) dξ$, where $Φ(x,ξ)$ is a phase function, $a(x,ξ)$ is an amplitude function, and $f(x)$ is a given input. The frequency domain is hierarchically decomposed into a union of Cartesian coronas. The integral kernel $a(x,ξ) e^{2πıΦ(x,ξ)}$ in each corona satisfies a special low-rank property that enables the application of a butterfly algorithm on the Cartesian phase-space grid. This leads to an algorithm with quasi-linear operation complexity and linear memory complexity. Different from previous butterfly methods for the FIOs, this new approach is simple and reduces the computational cost by avoiding extra coordinate transformations. Numerical examples in two and three dimensions are provided to demonstrate the practical advantages of the new algorithm.

math.NA↗

arXiv2014

Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix

Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our method explicitly uses the fact that density matrices associated with insulating systems decay exponentially along the off-diagonal direction in the real space representation. Our method avoids the usage of an optimization procedure, and the localized basis functions are constructed directly from a set of selected columns of the density matrix (SCDM). Consequently, the only adjustable parameter in our method is the truncation threshold of the localized basis functions. Our method can be used in any electronic structure software package with an arbitrary basis set. We demonstrate the numerical accuracy and parallel scalability of the SCDM procedure using orbitals generated by the Quantum ESPRESSO software package. We also demonstrate a procedure for combining SCDM with Hockney's algorithm to efficiently perform Hartree-Fock exchange energy calculations with near linear scaling.

physics.comp-ph↗

arXiv2014

Fast Directional Computation of High Frequency Boundary Integrals via Local FFTs

The boundary integral method is an efficient approach for solving time-harmonic acoustic obstacle scattering problems. The main computational task is the evaluation of an oscillatory boundary integral at each discretization point of the boundary. This paper presents a new fast algorithm for this task in two dimensions. This algorithm is built on top of directional low-rank approximations of the scattering kernel and uses oscillatory Chebyshev interpolation and local FFTs to achieve quasi-linear complexity. The algorithm is simple, fast, and kernel-independent. Numerical results are provided to demonstrate the effectiveness of the proposed algorithm.

math.NA↗

arXiv2014

Directional Preconditioner for High Frequency Obstacle Scattering

The boundary integral method is an efficient approach for solving time-harmonic obstacle scattering problems by a bounded scatterer. This paper presents the directional preconditioner for the iterative solution of linear systems of the boundary integral method. This new preconditioner builds a data-sparse approximation of the integral operator, transforms it into a sparse linear system, and computes an approximate inverse with efficient sparse and hierarchical linear algebra algorithms. This preconditioner is efficient and results in small and almost frequency-independent iteration counts when combined with standard iterative solvers. Numerical results are provided to demonstrate the effectiveness of the new preconditioner.

math.NA↗