arXiv subjects

Jianfeng Lu

Publications and source records attributed to Jianfeng Lu.

At least 289 records · Page 16Linked to original sources

arXiv2016

Decay estimates of discretized Green's functions for Schrödinger type operators

For a sparse non-singular matrix $A$, generally $A^{-1}$ is a dense matrix. However, for a class of matrices, $A^{-1}$ can be a matrix with off-diagonal decay properties, i.e. $\lvert A^{-1}_{ij}\rvert$ decays fast to $0$ with respect to the increase of a properly defined distance between $i$ and $j$. Here we consider the off-diagonal decay properties of discretized Green's functions for Schrödinger type operators. We provide decay estimates for discretized Green's functions obtained from the finite difference discretization, and from a variant of the pseudo-spectral discretization. The asymptotic decay rate in our estimate is independent of the domain size and of the discretization parameter. We verify the decay estimate with numerical results for one-dimensional Schrödinger type operators.

math.NA↗

arXiv2016

Convergence of Phase-Field Free Energy and Boundary Force for Molecular Solvation

We study a phase-field variational model for the solvaiton of charged molecules with an implicit solvent. The solvation free-energy functional of all phase fields consists of the surface energy, solute excluded volume and solute-solvent van der Waals dispersion energy, and electrostatic free energy. The surface energy is defined by the van der Waals--Cahn--Hilliard functional with squared gradient and a double-well potential. The electrostatic part of free energy is defined through the electrostatic potential governed by the Poisson--Boltzmann equation in which the dielectric coefficient is defined through the underlying phase field. We prove the continuity of the electrostatics---its potential, free energy, and dielectric boundary force---with respect to the perturbation of dielectric boundary. We also prove the $Γ$-convergence of the phase-field free-energy functionals to their sharp-interface limit, and the equivalence of the convergence of total free energies to that of all individual parts of free energy. We finally prove the convergence of phase-field forces to their sharp-interface limit. Such forces are defined as the negative first variations of the free-energy functional; and arise from stress tensors. In particular, we obtain the force convergence for the van der Waals--Cahn--Hilliard functionals with minimal assumptions.

math.AP↗

arXiv2016

Frozen Gaussian approximation for high frequency wave propagation in periodic media

Propagation of high-frequency wave in periodic media is a challenging problem due to the existence of multiscale characterized by short wavelength, small lattice constant and large physical domain size. Conventional computational methods lead to extremely expensive costs, especially in high dimensions. In this paper, based on Bloch decomposition and asymptotic analysis in the phase space, we derive the frozen Gaussian approximation for high-frequency wave propagation in periodic media and establish its converge to the true solution. The formulation leads to efficient numerical algorithms, which are presented in a companion paper [Delgadillo, Lu and Yang, arXiv:1509.05552].

math.NA↗

arXiv2016

Gauge-invariant frozen Gaussian approximation method for the Schrödinger equation with periodic potentials

We develop a gauge-invariant frozen Gaussian approximation (GIFGA) method for the linear Schrödinger equation (LSE) with periodic potentials in the semiclassical regime. The method generalizes the Herman-Kluk propagator for LSE to the case with periodic media. It provides an efficient computational tool based on asymptotic analysis on phase space and Bloch waves to capture the high-frequency oscillations of the solution. Compared to geometric optics and Gaussian beam methods, GIFGA works in both scenarios of caustics and beam spreading. Moreover, it is invariant with respect to the gauge choice of the Bloch eigenfunctions, and thus avoids the numerical difficulty of computing gauge-dependent Berry phase. We numerically test the method by several one-dimensional examples, in particular, the first order convergence is validated, which agrees with our companion analysis paper [Delgadillo, Lu and Yang, arXiv:1504.08051].

math.NA↗

arXiv2016

Orbital minimization method with $\ell^1$ regularization

We consider a modification of the OMM energy functional which contains an $\ell^1$ penalty term in order to find a sparse representation of the low-lying eigenspace of self-adjoint operators. We analyze the local minima of the modified functional as well as the convergence of the modified functional to the original functional. Algorithms combining soft thresholding with gradient descent are proposed for minimizing this new functional. Numerical tests validate our approach. As an added bonus, we also prove the unanticipated and remarkable property that every local minimum the OMM functional without the $\ell^1$ term is also a global minimum.

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

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

Half-space Kinetic Equations with General Boundary Conditions

We study half-space linear kinetic equations with general boundary conditions that consist of both given incoming data and various type of reflections, extending our previous work [LLS14] on half-space equations with incoming boundary conditions. As in [LLS14], the main technique is a damping adding-removing procedure. We establish the well-posedness of linear (or linearized) half-space equations with general boundary conditions and quasi-optimality of the numerical scheme. The numerical method is validated by examples including a two-species transport equation, a multi-frequency transport equation, and the linearized BGK equation in 2D velocity space.

math.NA↗

arXiv2015

An isoperimetric problem with Coulomb repulsion and attraction to a background nucleus

We study an isoperimetric problem the energy of which contains the perimeter of a set, Coulomb repulsion of the set with itself, and attraction of the set to a background nucleus as a point charge with charge $Z$. For the variational problem with constrained volume $V$, our main result is that the minimizer does not exist if $V - Z$ is larger than a constant multiple of $\max(Z^{2/3}, 1)$. The main technical ingredients of our proof are a uniform density lemma and electrostatic screening arguments.

math.AP↗

arXiv2015

Orbital-free density functional theory of out-of-plane charge screening in graphene

We propose a density functional theory of Thomas-Fermi-Dirac-von Weizsäcker type to describe the response of a single layer of graphene resting on a dielectric substrate to a point charge or a collection of charges some distance away from the layer. We formulate a variational setting in which the proposed energy functional admits minimizers, both in the case of free graphene layers and under back-gating. We further provide conditions under which those minimizers are unique and correspond to configurations consisting of inhomogeneous density profiles of charge carrier of only one type. The associated Euler-Lagrange equation for the charge density is also obtained, and uniqueness, regularity and decay of the minimizers are proved under general conditions. In addition, a bifurcation from zero to non-zero response at a finite threshold value of the external charge is proved.

math-ph↗

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

Localized density matrix minimization and linear scaling algorithms

We propose a convex variational approach to compute localized density matrices for both zero temperature and finite temperature cases, by adding an entry-wise $\ell_1$ regularization to the free energy of the quantum system. Based on the fact that the density matrix decays exponential away from the diagonal for insulating system or system at finite temperature, the proposed $\ell_1$ regularized variational method provides a nice way to approximate the original quantum system. We provide theoretical analysis of the approximation behavior and also design convergence guaranteed numerical algorithms based on Bregman iteration. More importantly, the $\ell_1$ regularized system naturally leads to localized density matrices with banded structure, which enables us to develop approximating algorithms to find the localized density matrices with computation cost linearly dependent on the problem size.

math.NA↗

arXiv2015

Numerical scheme for a spatially inhomogeneous matrix-valued quantum Boltzmann equation

We develop an efficient algorithm for a spatially inhomogeneous matrix-valued quantum Boltzmann equation derived from the Hubbard model. The distribution functions are $2 \times 2$ matrix-valued to accommodate the spin degree of freedom, and the scalar quantum Boltzmann equation is recovered as special case when all matrices are proportional to the identity. We use Fourier discretization and fast Fourier transform to efficiently evaluate the collision kernel with spectral accuracy, and numerically investigate periodic, Dirichlet and Maxwell boundary conditions. Model simulations quantify the convergence to local and global thermal equilibrium.

physics.comp-ph↗

arXiv2015

Combining $2D$ synchrosqueezed wave packet transform with optimization for crystal image analysis

We develop a variational optimization method for crystal analysis in atomic resolution images, which uses information from a 2D synchrosqueezed transform (SST) as input. The synchrosqueezed transform is applied to extract initial information from atomic crystal images: crystal defects, rotations and the gradient of elastic deformation. The deformation gradient estimate is then improved outside the identified defect region via a variational approach, to obtain more robust results agreeing better with the physical constraints. The variational model is optimized by a nonlinear projected conjugate gradient method. Both examples of images from computer simulations and imaging experiments are analyzed, with results demonstrating the effectiveness of the proposed method.

cond-mat.mtrl-sci↗

arXiv2015

Analysis of the divide-and-conquer method for electronic structure calculations

We study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of the global system and the subsystem decays exponentially as a function of the distance away from the boundary of the subsystem, under the gap assumption of both the global system and the subsystem. We show that gap assumption is crucial for the accuracy of the divide-and-conquer method by numerical examples. In particular, we show examples with the loss of accuracy when the gap assumption of the subsystem is invalid.

math.NA↗

arXiv2015

Traction Boundary Conditions for Molecular Static Simulations

This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate boundary condition that models a desired traction is a non-trivial task. We first present a one-dimensional example, which demonstrates how such boundary conditions can be formulated. We further analyze the stability, and derive its continuum limit. We also show how the boundary conditions can be extended to higher dimensions with an application to a dislocation dipole problem under shear stress.

physics.comp-ph↗

arXiv2015

Diffusion approximations and domain decomposition method of linear transport equations: asymptotics and numerics

In this paper we construct numerical schemes to approximate linear transport equations with slab geometry by diffusion equations. We treat both the case of pure diffusive scaling and the case where kinetic and diffusive scalings coexist. The diffusion equations and their data are derived from asymptotic and layer analysis which allows general scattering kernels and general data. We apply the half-space solver in [20] to resolve the boundary layer equation and obtain the boundary data for the diffusion equation. The algorithms are validated by numerical experiments and also by error analysis for the pure diffusive scaling case.

math.NA↗