arXiv subjects

Jianfeng Lu

Publications and source records attributed to Jianfeng Lu.

At least 271 records · Page 15Linked to original sources

arXiv2017

A Mathematical Theory of Optimal Milestoning (with a Detour via Exact Milestoning)

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.

math-ph↗

arXiv2017

Multi-Label Image Classification with Regional Latent Semantic Dependencies

Deep convolution neural networks (CNN) have demonstrated advanced performance on single-label image classification, and various progress also have been made to apply CNN methods on multi-label image classification, which requires to annotate objects, attributes, scene categories etc. in a single shot. Recent state-of-the-art approaches to multi-label image classification exploit the label dependencies in an image, at global level, largely improving the labeling capacity. However, predicting small objects and visual concepts is still challenging due to the limited discrimination of the global visual features. In this paper, we propose a Regional Latent Semantic Dependencies model (RLSD) to address this problem. The utilized model includes a fully convolutional localization architecture to localize the regions that may contain multiple highly-dependent labels. The localized regions are further sent to the recurrent neural networks (RNN) to characterize the latent semantic dependencies at the regional level. Experimental results on several benchmark datasets show that our proposed model achieves the best performance compared to the state-of-the-art models, especially for predicting small objects occurred in the images. In addition, we set up an upper bound model (RLSD+ft-RPN) using bounding box coordinates during training, the experimental results also show that our RLSD can approach the upper bound without using the bounding-box annotations, which is more realistic in the real world.

cs.CV↗

arXiv2017

Quasinonlocal coupling of nonlocal diffusions

We developed a new self-adjoint, consistent, and stable coupling strategy for nonlocal diffusion models, inspired by the quasinonlocal atomistic-to-continuum method for crystalline solids. The proposed coupling model is coercive with respect to the energy norms induced by the nonlocal diffusion kernels as well as the $L^2$ norm, and it satisfies the maximum principle. A finite difference approximation is used to discretize the coupled system, which inherits the property from the continuous formulation. Furthermore, we design a numerical example which shows the discrepancy between the fully nonlocal and fully local diffusions, whereas the result of the coupled diffusion agrees with that of the fully nonlocal diffusion.

math.NA↗

arXiv2016

Weak solution of a continuum model for vicinal surface in the attachment-detachment-limited regime

We study in this work a continuum model derived from 1D attachment-detachment-limited (ADL) type step flow on vicinal surface, $ u_t=-u^2(u^3)_{hhhh}$, where $u$, considered as a function of step height $h$, is the step slope of the surface. We formulate a notion of weak solution to this continuum model and prove the existence of a global weak solution, which is positive almost everywhere. We also study the long time behavior of weak solution and prove it converges to a constant solution as time goes to infinity. The space-time Hölder continuity of the weak solution is also discussed as a byproduct.

math.AP↗

arXiv2016

Wavepackets in inhomogeneous periodic media: effective particle-field dynamics and Berry curvature

We consider a model of an electron in a crystal moving under the influence of an external electric field: Schrödinger's equation with a potential which is the sum of a periodic function and a general smooth function. We identify two dimensionless parameters: (re-scaled) Planck's constant and the ratio of the lattice spacing to the scale of variation of the external potential. We consider the special case where both parameters are equal and denote this parameter $ε$. In the limit $ε\downarrow 0$, we prove the existence of solutions known as semiclassical wavepackets which are asymptotic up to `Ehrenfest time' $t \sim \ln 1/ε$. To leading order, the center of mass and average quasi-momentum of these solutions evolve along trajectories generated by the classical Hamiltonian given by the sum of the Bloch band energy and the external potential. We then derive all corrections to the evolution of these observables proportional to $ε$. The corrections depend on the gauge-invariant Berry curvature of the Bloch band, and a coupling to the evolution of the wave-packet envelope which satisfies Schrödinger's equation with a time-dependent harmonic oscillator Hamiltonian. This infinite dimensional coupled `particle-field' system may be derived from an `extended' $ε$-dependent Hamiltonian. It is known that such coupling of observables (discrete particle-like degrees of freedom) to the wave-envelope (continuum field-like degrees of freedom) can have a significant impact on the overall dynamics.

math-ph↗

arXiv2016

Validity and regularization of classical half-space equations

Recent result [Wu and Guo, Comm. Math. Phys., 2015] has shown that over the 2D unit disk, the classical half-space equation (CHS) for the neutron transport does not capture the correct boundary layer behaviour as long believed. In this paper we develop a regularization technique for CHS to any arbitrary order and use its first-order regularization to show that in the case of the 2D unit disk, although CHS misrepresents the boundary layer behaviour, it does give the correct boundary condition for the interior macroscopic (Laplace) equation. Therefore CHS is still a valid equation to recover the correct boundary condition for the interior Laplace equation over the 2D unit disk.

math.AP↗

arXiv2016

A convergent method for linear half-space kinetic equations

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.

math.AP↗

arXiv2016

Preconditioning orbital minimization method for planewave discretization

We present an efficient preconditioner for the orbital minimization method when the Hamiltonian is discretized using planewaves (i.e., pseudospectral method). This novel preconditioner is based on an approximate Fermi operator projection by pole expansion, combined with the sparsifying preconditioner to efficiently evaluate the pole expansion for a wide range of Hamiltonian operators. Numerical results validate the performance of the new preconditioner for the orbital minimization method, in particular, the iteration number is reduced to $O(1)$ and often only a few iterations are enough for convergence.

math.NA↗

arXiv2016

Dislocation climb models from atomistic scheme to dislocation dynamics

We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii) vacancy exchange dynamics between bulk and dislocation core, (iii) vacancy pipe diffusion along the dislocation core, and (iv) vacancy attachment-detachment kinetics at jogs leading to the motion of jogs. Our mesoscopic model consists of the vacancy bulk diffusion equation and a dislocation climb velocity formula. The effects of pipe diffusion and the jog structure on dislocations are incorporated by a Robin boundary condition near the dislocations for the bulk diffusion equation and a new contribution in the dislocation climb velocity due to vacancy pipe diffusion driven by the stress variation along the dislocation. Our climb formulation is able to quantitatively describe the translation of prismatic loops at low temperatures when the bulk diffusion is negligible. Using this new formulation, we derive analytical formulas for the climb velocity of a straight edge dislocation and a prismatic circular loop. Our dislocation climb formulation can be implemented in dislocation dynamics simulations to incorporate all the above four microscopic mechanisms of dislocation climb.

cond-mat.mtrl-sci↗

arXiv2016

A cubic scaling algorithm for excited states calculations in particle-particle random phase approximation

The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be suitable. It is thus desirable to reduce the computational cost of pp-RPA so that it can be efficiently applied to larger molecules and even solids. This paper introduces an $O(N^3)$ algorithm, where $N$ is the number of orbitals, based on an interpolative separable density fitting technique and the Jacobi-Davidson eigensolver to calculate a few low-lying excitations in the pp-RPA framework. The size of the pp-RPA matrix can also be reduced by keeping only a small portion of orbitals with orbital energy close to the Fermi energy. This reduced system leads to a smaller prefactor of the cubic scaling algorithm, while keeping the accuracy for the low-lying excitation energies.

physics.comp-ph↗

arXiv2016

PEXSI-$Σ$: A Green's function embedding method for Kohn-Sham density functional theory

In this paper, we propose a new Green's function embedding method called PEXSI-$Σ$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's function embedding methods from a numerical linear algebra perspective. The PEXSI-$Σ$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $Σ$ constructed from a physical reference Green's function, which can be computed relatively easily. In the linear regime, such treatment of the boundary condition can be numerically exact. The support of the $Σ$ matrix is restricted to degrees of freedom near the boundary of computational domain, and can be interpreted as a frequency dependent surface potential. This makes it possible to perform KSDFT calculations with $\mathcal{O}(N^2)$ computational complexity, where $N$ is the number of atoms within the computational domain. Green's function embedding methods are also naturally compatible with atomistic Green's function methods for relaxing the atomic configuration outside the computational domain. As a proof of concept, we demonstrate the accuracy of the PEXSI-$Σ$ method for graphene with divacancy and dislocation dipole type of defects using the DFTB+ software package.

physics.comp-ph↗

arXiv2016

Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics

In the spirit of the fewest switches surface hopping, the frozen Gaussian approximation with surface hopping (FGA-SH) method samples a path integral representation of the non-adiabatic dynamics in the semiclassical regime. An improved sampling scheme is developed in this work for FGA-SH based on birth and death branching processes. The algorithm is validated for the standard test examples of non-adiabatic dynamics.

physics.chem-ph↗

arXiv2016

Thermalization of oscillator chains with onsite anharmonicity and comparison with kinetic theory

We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding Boltzmann-Peierls kinetic theory. The Wigner function serves as common interface between the microscopic and kinetic level. We demonstrate quantitative agreement after an initial transient time interval. In particular, besides energy conservation, we observe the additional quasi-conservation of the phonon density, defined via an ensemble average of the related microscopic field variables and exactly conserved by the kinetic equations. On super-kinetic time scales, density quasi-conservation is lost while energy remains conserved, and we find evidence for eventual relaxation of the density to its canonical ensemble value. However, the precise mechanism remains unknown and is not captured by the Boltzmann-Peierls equations.

cond-mat.stat-mech↗

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↗