Browsing by Author "Lu, J"

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Open Access
A convergent method for linear half-space kinetic equations
(2017-04-23) Li, Q; Lu, J; Sun, W
We give a unified proof for the well-posedness of a class of linear half-space equations with general incoming data and construct a Galerkin method to numerically resolve this type of equations in a systematic way. Our main strategy in both analysis and numerics includes three steps: adding damping terms to the original half-space equation, using an inf-sup argument and even-odd decomposition to establish the well-posedness of the damped equation, and then recovering solutions to the original half-space equation. The proposed numerical methods for the damped equation is shown to be quasi-optimal and the numerical error of approximations to the original equation is controlled by that of the damped equation. This efficient solution to the half-space problem is useful for kinetic-fluid coupling simulations.
Open Access
A Diabatic Surface Hopping Algorithm based on Time Dependent Perturbation Theory and Semiclassical Analysis
(2017-11-30) Fang, D; Lu, J
Surface hopping algorithms are popular tools to study dynamics of the quantum-classical mixed systems. In this paper, we propose a surface hopping algorithm in diabatic representations, based on time dependent perturbation theory and semiclassical analysis. The algorithm can be viewed as a Monte Carlo sampling algorithm on the semiclassical path space for piecewise deterministic path with stochastic jumps between the energy surfaces. The algorithm is validated numerically and it shows good performance in both weak coupling and avoided crossing regimes.
Open Access
A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)
(2017-04-23) Lin, L; Lu, J; Vanden-Eijnden, E
Milestoning is a computational procedure that reduces the dynamics of complex systems to memoryless jumps between intermediates, or milestones, and only retains some information about the probability of these jumps and the time lags between them. Here we analyze a variant of this procedure, termed optimal milestoning, which relies on a specific choice of milestones to capture exactly some kinetic features of the original dynamical system. In particular, we prove that optimal milestoning permits the exact calculation of the mean first passage times (MFPT) between any two milestones. In so doing, we also analyze another variant of the method, called exact milestoning, which also permits the exact calculation of certain MFPTs, but at the price of retaining more information about the original system's dynamics. Finally, we discuss importance sampling strategies based on optimal and exact milestoning that can be used to bypass the simulation of the original system when estimating the statistical quantities used in these methods.
Open Access
A Quantum Kinetic Monte Carlo Method for Quantum Many-body Spin Dynamics
(2017-11-30) Cai, Z; Lu, J
We propose a general framework of quantum kinetic Monte Carlo algorithm, based on a stochastic representation of a series expansion of the quantum evolution. Two approaches have been developed in the context of quantum many-body spin dynamics, using different decomposition of the Hamiltonian. The effectiveness of the methods is tested for many-body spin systems up to 40 spins.
Open Access
A quasinonlocal coupling method for nonlocal and local diffusion models
(2017-04-23) Du, Q; Li, XH; Lu, J; Tian, X
In this paper, we extend the idea of "geometric reconstruction" to couple a nonlocal diffusion model directly with the classical local diffusion in one dimensional space. This new coupling framework removes interfacial inconsistency, ensures the flux balance, and satisfies energy conservation as well as the maximum principle, whereas none of existing coupling methods for nonlocal-to-local coupling satisfies all of these properties. We establish the well-posedness and provide the stability analysis of the coupling method. We investigate the difference to the local limiting problem in terms of the nonlocal interaction range. Furthermore, we propose a first order finite difference numerical discretization and perform several numerical tests to confirm the theoretical findings. In particular, we show that the resulting numerical result is free of artifacts near the boundary of the domain where a classical local boundary condition is used, together with a coupled fully nonlocal model in the interior of the domain.
Open Access
A stochastic version of Stein Variational Gradient Descent for efficient sampling
Li, L; Li, Y; Liu, JG; Liu, Z; Lu, J
We propose in this work RBM-SVGD, a stochastic version of Stein Variational Gradient Descent (SVGD) method for efficiently sampling from a given probability measure and thus useful for Bayesian inference. The method is to apply the Random Batch Method (RBM) for interacting particle systems proposed by Jin et al to the interacting particle systems in SVGD. While keeping the behaviors of SVGD, it reduces the computational cost, especially when the interacting kernel has long range. Numerical examples verify the efficiency of this new version of SVGD.
Open Access
A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems
(2017-04-23) Cai, Z; Lu, J
We propose a surface hopping Gaussian beam method to numerically solve a class of high frequency linear transport systems in high spatial dimensions, based on asymptotic analysis. The stochastic surface hopping is combined with Gaussian beam method to deal with the multiple characteristic directions of the transport system in high dimensions. The Monte Carlo nature of the proposed algorithm makes it easy for parallel implementations. We validate the performance of the algorithms for applications on the quantum-classical Liouville equations.
Open Access
A variational perspective on cloaking by anomalous localized resonance
(Communications in Mathematical Physics, 2014-03-14) Kohn, RV; Lu, J; Schweizer, B; Weinstein, MI
© Springer-Verlag Berlin Heidelberg 2014.A body of literature has developed concerning “cloaking by anomalous localized resonance.” The mathematical heart of the matter involves the behavior of a divergence-form elliptic equation in the plane, div (a(x) grad u(x)) = f (x). The complex-valued coefficient has a matrix-shell-core geometry, with real part equal to 1 in the matrix and the core, and −1 in the shell; one is interested in understanding the resonant behavior of the solution as the imaginary part of a(x) decreases to zero (so that ellipticity is lost). Most analytical work in this area has relied on separation of variables, and has therefore been restricted to radial geometries. We introduce a new approach based on a pair of dual variational principles, and apply it to some non-radial examples. In our examples, as in the radial setting, the spatial location of the source f plays a crucial role in determining whether or not resonance occurs.
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Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
(Journal of Computational Physics, 2012-02-20) Lin, L; Lu, J; Ying, L; E, W
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn-Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn-Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn-Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1. meV) with a very small number (4-40) of basis functions per atom. © 2011 Elsevier Inc.
Open Access
An asymptotic preserving method for transport equations with oscillatory scattering coefficients
(2017-04-26) Li, Q; Lu, J
We design a numerical scheme for transport equations with oscillatory periodic scattering coefficients. The scheme is asymptotic preserving in the diffusion limit as Knudsen number goes to zero. It also captures the homogenization limit as the length scale of the scattering coefficient goes to zero. The proposed method is based on the construction of multiscale finite element basis and a Galerkin projection based on the even-odd decomposition. The method is analyzed in the asymptotic regime, as well as validated numerically.
Open Access
Analysis of the divide-and-conquer method for electronic structure calculations
(2017-04-26) Chen, J; Lu, J
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.
Open Access
Analysis of time reversible born-oppenheimer molecular dynamics
(Entropy, 2014-01-01) Lin, L; Lu, J; Shao, S
We analyze the time reversible Born-Oppenheimer molecular dynamics (TRBOMD) scheme, which preserves the time reversibility of the Born-Oppenheimer molecular dynamics even with non-convergent self-consistent field iteration. In the linear response regime, we derive the stability condition, as well as the accuracy of TRBOMD for computing physical properties, such as the phonon frequency obtained from the molecular dynamics simulation. We connect and compare TRBOMD with Car-Parrinello molecular dynamics in terms of accuracy and stability. We further discuss the accuracy of TRBOMD beyond the linear response regime for non-equilibrium dynamics of nuclei. Our results are demonstrated through numerical experiments using a simplified one-dimensional model for Kohn-Sham density functional theory. ©2013 by the author; licensee MDPI, Basel, Switzerland.
Open Access
Asymmetry in crystal facet dynamics of homoepitaxy by a continuum model
(2017-04-23) Liu, JG; Lu, J; Margetis, D; Marzuola, JL
In the absence of external material deposition, crystal surfaces usually relax to become flat by decreasing their free energy. We study an asymmetry in the relaxation of macroscopic plateaus, facets, of a periodic surface corrugation in 1+1 dimensions via a continuum model below the roughening transition temperature. The model invokes a highly degenerate parabolic partial differential equation (PDE) for surface diffusion, which is related to the weighted-$H^{-1}$ (nonlinear) gradient flow of a convex, singular surface free energy in homoepitaxy. The PDE is motivated both by an atomistic broken-bond model and a mesoscale model for steps. By constructing an explicit solution to the PDE, we demonstrate the lack of symmetry in the evolution of top and bottom facets in periodic surface profiles. Our explicit, analytical solution is compared to numerical simulations of the PDE via a regularized surface free energy.
Open Access
Butterfly-Net: Optimal Function Representation Based on Convolutional Neural Networks
Li, Y; Cheng, X; Lu, J
Deep networks, especially Convolutional Neural Networks (CNNs), have been successfully applied in various areas of machine learning as well as to challenging problems in other scientific and engineering fields. This paper introduces Butterfly-Net, a low-complexity CNN with structured hard-coded weights and sparse across-channel connections, which aims at an optimal hierarchical function representation of the input signal. Theoretical analysis of the approximation power of Butterfly-Net to the Fourier representation of input data shows that the error decays exponentially as the depth increases. Due to the ability of Butterfly-Net to approximate Fourier and local Fourier transforms, the result can be used for approximation upper bound for CNNs in a large class of problems. The analysis results are validated in numerical experiments on the approximation of a 1D Fourier kernel and of solving a 2D Poisson's equation.
Open Access
Combining 2D synchrosqueezed wave packet transform with optimization for crystal image analysis
(Journal of the Mechanics and Physics of Solids, 2016-04-01) Lu, J; Wirth, B; Yang, H
© 2016 Elsevier Ltd. All rights reserved.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.
Open Access
Complexity of randomized algorithms for underdamped Langevin dynamics
Cao, Y; Lu, J; Wang, L
We establish an information complexity lower bound of randomized algorithms for simulating underdamped Langevin dynamics. More specifically, we prove that the worst $L^2$ strong error is of order $\Omega(\sqrt{d}\, N^{-3/2})$, for solving a family of $d$-dimensional underdamped Langevin dynamics, by any randomized algorithm with only $N$ queries to $\nabla U$, the driving Brownian motion and its weighted integration, respectively. The lower bound we establish matches the upper bound for the randomized midpoint method recently proposed by Shen and Lee [NIPS 2019], in terms of both parameters $N$ and $d$.
Open Access
Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost
(Journal of Computational Physics, 2015-12-01) Lu, J; Ying, L
© 2015 Elsevier Inc.Electron repulsion integral tensor has ubiquitous applications in electronic structure computations. In this work, we propose an algorithm which compresses the electron repulsion tensor into the tensor hypercontraction format with O(nN2logN) 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.
Open Access
Continuum Limit of a Mesoscopic Model with Elasticity of Step Motion on Vicinal Surfaces
(Journal of Nonlinear Science, 2016-12-29) Gao, Y; Liu, JG; Lu, J
This work considers the rigorous derivation of continuum models of step motion starting from a mesoscopic Burton–Cabrera–Frank-type model following the Xiang’s work (Xiang in SIAM J Appl Math 63(1):241–258, 2002). We prove that as the lattice parameter goes to zero, for a finite time interval, a modified discrete model converges to the strong solution of the limiting PDE with first-order convergence rate.
Open Access
Convergence of a Force-Based Hybrid Method in Three Dimensions
(Communications on Pure and Applied Mathematics, 2013-01-01) Lu, J; Ming, P
We study a force-based hybrid method that couples an atomistic model with the Cauchy-Born elasticity model. We show that the proposed scheme converges to the solution of the atomistic model with second-order accuracy, since the ratio between lattice parameter and the characteristic length scale of the deformation tends to 0. Convergence is established for the three-dimensional system without defects, with general finite-range atomistic potential and simple lattice structure. The proof is based on consistency and stability analysis. General tools for stability analysis are developed in the framework opseudodifference operators in arbitrary dimensions. © 2012 Wiley Periodicals, Inc.
Open Access
Convergence of frozen Gaussian approximation for high-frequency wave propagation
(Communications on Pure and Applied Mathematics, 2012-06-01) Lu, J; Yang, X
The frozen Gaussian approximation provides a highly efficient computational method for high-frequency wave propagation. The derivation of the method is based on asymptotic analysis. In this paper, for general linear strictly hyperbolic systems, we establish the rigorous convergence result for frozen Gaussian approximation. As a byproduct, higher-order frozen Gaussian approximation is developed. © 2011 Wiley Periodicals, Inc.