arXiv subjects

Jianfeng Lu

Publications and source records attributed to Jianfeng Lu.

At least 307 records · Page 17Linked to original sources

arXiv2014

Density matrix minimization with $\ell_1$ regularization

We propose a convex variational principle to find sparse representation of low-lying eigenspace of symmetric matrices. In the context of electronic structure calculation, this corresponds to a sparse density matrix minimization algorithm with $\ell_1$ regularization. The minimization problem can be efficiently solved by a split Bergman iteration type algorithm. We further prove that from any initial condition, the algorithm converges to a minimizer of the variational principle.

math-ph↗

arXiv2013

Analysis of the Time Reversible Born-Oppenheimer Molecular Dynamics

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 dynamic simulation. We connect and compare TRBOMD with the 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.

math.NA↗

arXiv2013

Seismic modeling using the frozen Gaussian approximation

We adopt the frozen Gaussian approximation (FGA) for modeling seismic waves. The method belongs to the category of ray-based beam methods. It decomposes seismic wavefield into a set of Gaussian functions and propagates these Gaussian functions along appropriate ray paths. As opposed to the classic Gaussian-beam method, FGA keeps the Gaussians frozen (at a fixed width) during the propagation process and adjusts their amplitudes to produce an accurate approximation after summation. We perform the initial decomposition of seismic data using a fast version of the Fourier-Bros-Iagolnitzer (FBI) transform and propagate the frozen Gaussian beams numerically using ray tracing. A test using a smoothed Marmousi model confirms the validity of FGA for accurate modeling of seismic wavefields.

physics.geo-ph↗

arXiv2013

Reactive trajectories and the transition path process

We study the trajectories of a solution $X_t$ to an Itô stochastic differential equation in $\Rm^d$, as the process passes between two disjoint open sets, $A$ and $B$. These segments of the trajectory are called transition paths or reactive trajectories, and they are of interest in the study of chemical reactions and thermally activated processes. In that context, the sets $A$ and $B$ represent reactant and product states. Our main results describe the probability law of these transition paths in terms of a transition path process $Y_t$, which is a strong solution to an auxiliary SDE having a singular drift term. We also show that statistics of the transition path process may be recovered by empirical sampling of the original process $X_t$. As an application of these ideas, we prove various representation formulas for statistics of the transition paths. We also identify the density and current of transition paths. Our results fit into the framework of the transition path theory by E and Vanden-Eijnden.

math.PR↗

arXiv2013

Infinite swapping replica exchange molecular dynamics leads to a simple simulation patch using mixture potentials

Replica exchange molecular dynamics (REMD) becomes more efficient as the frequency of swap between the temperatures is increased. Recently in [Plattner et al, J. Chem. Phys. 135, 134111 (2011)] a method was proposed to implement infinite swapping REMD in practice. Here we show that this method naturally leads to a reformulation in terms of molecular dynamics simulations over a mixture potential, which is both simple to implement in practice and provides a better, energy based understanding of how to choose the temperatures in REMD to optimize efficiency. It also opens the door to generalizations of REMD in which the swaps involve other parameters than the temperature.

cond-mat.stat-mech↗

arXiv2012

A variational perspective on cloaking by anomalous localized resonance

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, $\nabla\cdot (a(x)\nabla u(x)) = f(x)$. 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.

math.AP↗

arXiv2012

The Landscape of Complex Networks

Topological landscape is introduced for networks with functions defined on the nodes. By extending the notion of gradient flows to the network setting, critical nodes of different indices are defined. This leads to a concise and hierarchical representation of the network. Persistent homology from computational topology is used to design efficient algorithms for performing such analysis. Applications to some examples in social and biological networks are demonstrated, which show that critical nodes carry important information about structures and dynamics of such networks.

stat.ME↗

arXiv2011

Optimized local basis set for Kohn-Sham density functional theory

We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving a minimization problem in an admissible set determined by a large number of primitive basis functions. Using the optimized local basis set, the electron energy and the atomic force can be calculated accurately with a small number of basis functions. The Pulay force is systematically controlled and is not required to be calculated, which makes the optimized local basis set an ideal tool for ab initio molecular dynamics and structure optimization. We also propose a preconditioned Newton-GMRES method to obtain the optimized local basis functions in practice. The optimized local basis set is able to achieve high accuracy with a small number of basis functions per atom when applied to a one dimensional model problem.

physics.comp-ph↗

arXiv2011

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

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 1meV) with a very small number ($4\sim 40$) of basis functions per atom.

math.NA↗

arXiv2011

Frozen Gaussian approximation for general linear strictly hyperbolic system: formulation and Eulerian methods

The frozen Gaussian approximation, proposed in [Lu and Yang, [15]], is an efficient computational tool for high frequency wave propagation. We continue in this paper the development of frozen Gaussian approximation. The frozen Gaussian approximation is extended to general linear strictly hyperbolic systems. Eulerian methods based on frozen Gaussian approximation are developed to overcome the divergence problem of Lagrangian methods. The proposed Eulerian methods can also be used for the Herman-Kluk propagator in quantum mechanics. Numerical examples verify the performance of the proposed methods.

math.NA↗

arXiv2011

Convergence of a force-based hybrid method for atomistic and continuum models in three dimension

We study a force-based hybrid method that couples atomistic models with nonlinear Cauchy-Born elasticity models. We show that the proposed scheme converges quadratically to the solution of the atomistic model, as the ratio between lattice parameter and the characteristic length scale of the deformation tends to zero. Convergence is established for general short-ranged atomistic potential and for simple lattices in three dimension. The convergence is based on consistency and stability analysis. General tools are developed in the framework of pseudo-difference operators for stability analysis in arbitrary dimension of the multiscale atomistic and continuum coupling methods.

math.NA↗

arXiv2011

Frozen Gaussian approximation for high frequency wave propagation

We propose the frozen Gaussian approximation for computation of high frequency wave propagation. This method approximates the solution to the wave equation by an integral representation. It provides a highly efficient computational tool based on the asymptotic analysis on the phase plane. Compared to geometric optics, it provides a valid solution around caustics. Compared to the Gaussian beam method, it not only overcomes the drawback of beam spreading but also improves the asymptotic accuracy. We give several numerical examples to verify that the frozen Gaussian approximation performs well in the presence of caustics and when the Gaussian beam spreads.

math.NA↗

arXiv2011

Cauchy-Born rule and spin density wave for the spin-polarized Thomas-Fermi-Dirac-von Weizsacker model

The electronic structure (electron charges and spins) of a perfect crystal under external magnetic field is analyzed using the spin-polarized Thomas-Fermi-Dirac-von Weizsacker model. An extension of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure under sharp stability conditions on charge density wave and spin density wave. A Landau-Lifschitz type micromagnetic energy functional is derived.

math-ph↗

arXiv2010

Convergence of frozen Gaussian approximation for high frequency wave propagation

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 system, we establish the rigorous convergence result for frozen Gaussian approximation. As a byproduct, higher order frozen Gaussian approximation is developed.

math.NA↗

arXiv2010

Effective Maxwell equations from time-dependent density functional theory

The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density functional theory. Effective permittivity and permeability coefficients are obtained.

math-ph↗

arXiv2010

Fast construction of hierarchical matrix representation from matrix-vector multiplication

We develop a hierarchical matrix construction algorithm using matrix-vector multiplications, based on the randomized singular value decomposition of low-rank matrices. The algorithm uses $\mathcal{O}(\log n)$ applications of the matrix on structured random test vectors and $\mathcal{O}(n \log n)$ extra computational cost, where $n$ is the dimension of the unknown matrix. Numerical examples on constructing Green's functions for elliptic operators in two dimensions show efficiency and accuracy of the proposed algorithm.

math.NA↗

arXiv2009

Synchrosqueezed Wavelet Transforms: a Tool for Empirical Mode Decomposition

The EMD algorithm, first proposed in [11], made more robust as well as more versatile in [12], is a technique that aims to decompose into their building blocks functions that are the superposition of a (reasonably) small number of components, well separated in the time-frequency plane, each of which can be viewed as approximately harmonic locally, with slowly varying amplitudes and frequencies. The EMD has already shown its usefulness in a wide range of applications including meteorology, structural stability analysis, medical studies -- see, e.g. [13]. On the other hand, the EMD algorithm contains heuristic and ad-hoc elements that make it hard to analyze mathematically. In this paper we describe a method that captures the flavor and philosophy of the EMD approach, albeit using a different approach in constructing the components. We introduce a precise mathematical definition for a class of functions that can be viewed as a superposition of a reasonably small number of approximately harmonic components, and we prove that our method does indeed succeed in decomposing arbitrary functions in this class. We provide several examples, for simulated as well as real data.

math.NA↗

arXiv2009

Pole-based approximation of Fermi-Dirac function

Two approaches for the efficient rational approximation of the Fermi-Dirac function are discussed: one uses the contour integral representation and conformal mapping and the other is based on a version of the multipole representation of the Fermi-Dirac function that uses only simple poles. Both representations have logarithmic computational complexity. They are of great interest for electronic structure calculations.

math.NA↗