arXiv subjects

Jianfeng Lu

Publications and source records attributed to Jianfeng Lu.

At least 253 records · Page 14Linked to original sources

arXiv2017

Asymmetry in crystal facet dynamics of homoepitaxy by a continuum model

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.

cond-mat.stat-mech↗

arXiv2017

Bold Diagrammatic Monte Carlo in the Lens of Stochastic Iterative Methods

This work aims at understanding of bold diagrammatic Monte Carlo (BDMC) methods for stochastic summation of Feynman diagrams from the angle of stochastic iterative methods. The convergence enhancement trick of the BDMC is investigated from the analysis of condition number and convergence of the stochastic iterative methods. Numerical experiments are carried out for model systems to compare the BDMC with related stochastic iterative approaches.

physics.comp-ph↗

arXiv2017

Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding

We consider a tight binding model for localised crystalline defects with electrons in the canonical ensemble (finite electronic temperature) and nuclei positions relaxed according to the Born--Oppenheimer approximation. We prove that the limit model as the computational domain size grows to infinity is formulated in the grand-canonical ensemble for the electrons. The Fermi-level for the limit model is fixed at a homogeneous crystal level, independent of the defect or electron number in the sequence of finite-domain approximations. We quantify the rates of convergence for the nuclei configuration and for the Fermi-level.

math-ph↗

arXiv2017

Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in $χ^0$ by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.

physics.comp-ph↗

arXiv2017

Trigonometric integrators for quasilinear wave equations

Trigonometric time integrators are introduced as a class of explicit numerical methods for quasilinear wave equations. Second-order convergence for the semi-discretization in time with these integrators is shown for a sufficiently regular exact solution. The time integrators are also combined with a Fourier spectral method into a fully discrete scheme, for which error bounds are provided without requiring any CFL-type coupling of the discretization parameters. The proofs of the error bounds are based on energy techniques and on the semiclassical Gårding inequality.

math.NA↗

arXiv2017

Fractional stochastic differential equations satisfying fluctuation-dissipation theorem

We propose in this work a fractional stochastic differential equation (FSDE) model consistent with the over-damped limit of the generalized Langevin equation model. As a result of the `fluctuation-dissipation theorem', the differential equations driven by fractional Brownian noise to model memory effects should be paired with Caputo derivatives, and this FSDE model should be understood in an integral form. We establish the existence of strong solutions for such equations and discuss the ergodicity and convergence to Gibbs measure. In the linear forcing regime, we show rigorously the algebraic convergence to Gibbs measure when the `fluctuation-dissipation theorem' is satisfied, and this verifies that satisfying `fluctuation-dissipation theorem' indeed leads to the correct physical behavior. We further discuss possible approaches to analyze the ergodicity and convergence to Gibbs measure in the nonlinear forcing regime, while leave the rigorous analysis for future works. The FSDE model proposed is suitable for systems in contact with heat bath with power-law kernel and subdiffusion behaviors.

math.PR↗

arXiv2017

A Variation on the Donsker-Varadhan Inequality for the Principial Eigenvalue

The purpose of this short note is to give a variation on the classical Donsker-Varadhan inequality, which bounds the first eigenvalue of a second-order elliptic operator on a bounded domain $Ω$ by the largest mean first exit time of the associated drift-diffusion process via $$λ_1 \geq \frac{1}{\sup_{x \in Ω} \mathbb{E}_x τ_{Ω^c}}.$$ Instead of looking at the mean of the first exit time, we study quantiles: let $d_{p, \partial Ω}:Ω\rightarrow \mathbb{R}_{\geq 0}$ be the smallest time $t$ such that the likelihood of exiting within that time is $p$, then $$λ_1 \geq \frac{\log{(1/p)}}{\sup_{x \in Ω} d_{p,\partial Ω}(x)}.$$ Moreover, as $p \rightarrow 0$, this lower bound converges to $λ_1$.

math.SP↗

arXiv2017

A Diabatic Surface Hopping Algorithm based on Time Dependent Perturbation Theory and Semiclassical Analysis

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.

math.NA↗

arXiv2017

A Concurrent Global-local Numerical Method for Multiscale PDEs

We present a new hybrid numerical method for multiscale partial differential equations, which simultaneously captures the global macroscopic information and resolves the local microscopic events over regions of relatively small size. The method couples concurrently the microscopic coefficients in the region of interest with the homogenized coefficients elsewhere. The cost of the method is comparable to the heterogeneous multiscale method, while being able to recover microscopic information of the solution. The convergence of the method is proved for problems with bounded and measurable coefficients, while the rate of convergence is established for problems with rapidly oscillating periodic or almost-periodic coefficients. Numerical results are reported to show the efficiency and accuracy of the proposed method.

math.NA↗

arXiv2017

Lindblad equation and its semi-classical limit of the Anderson-Holstein model

For multi-level open quantum system, the interaction between different levels could pose challenge to understand the quantum system both analytically and numerically. In this work, we study the approximation of the dynamics of the Anderson-Holstein model, as a model of multi-level open quantum system, by Redfield and Lindblad equations. Both equations have a desirable property that if the density operators for different levels is diagonal initially, they remain to be diagonal for any time. Thanks to this nice property, the semi-classical limit of both Redfield and Lindblad equations could be derived explicitly; the resulting classical master equations share similar structures of transport and hopping terms. The Redfield and Lindblad equations are also compared from the angle of time dependent perturbation theory.

quant-ph↗

arXiv2017

ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.

physics.comp-ph↗

arXiv2017

Continuum limit of a mesoscopic model with elasticity of step motion on vicinal surfaces

This work considers the rigorous derivation of continuum models of step motion starting from a mesoscopic Burton-Cabrera-Frank (BCF) type model following the work [Xiang, SIAM J. Appl. Math. 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.

math.AP↗

arXiv2017

An asymptotic preserving method for transport equations with oscillatory scattering coefficients

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.

math.NA↗

arXiv2017

Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems

In this work, a novel ring polymer representation for multi-level quantum system is proposed for thermal average calculations. The proposed presentation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of ring polymer configurational space. The PIMD-SH sampling method is validated theoretically and by numerical examples.

physics.chem-ph↗

arXiv2017

Point cloud discretization of Fokker-Planck operators for committor functions

The committor functions provide useful information to the understanding of transitions of a stochastic system between disjoint regions in phase space. In this work, we develop a point cloud discretization for Fokker-Planck operators to numerically calculate the committor function, with the assumption that the transition occurs on an intrinsically low-dimensional manifold in the ambient potentially high dimensional configurational space of the stochastic system. Numerical examples on model systems validate the effectiveness of the proposed method.

math.NA↗

arXiv2017

Frozen Gaussian approximation with surface hopping for mixed quantum-classical dynamics: A mathematical justification of fewest switches surface hopping algorithms

We develop a surface hopping algorithm based on frozen Gaussian approximation for semiclassical matrix Schrödinger equations, in the spirit of Tully's fewest switches surface hopping method. The algorithm is asymptotically derived from the Schrödinger equation with rigorous approximation error analysis. The resulting algorithm can be viewed as a path integral stochastic representation of the semiclassical matrix Schrödinger equations. Our results provide mathematical understanding to and shed new light on the important class of surface hopping methods in theoretical and computational chemistry.

math.NA↗

arXiv2017

Moderate Deviation for Random Elliptic PDEs with Small Noise

Partial differential equations with random inputs have become popular models to characterize physical systems with uncertainty coming from, e.g., imprecise measurement and intrinsic randomness. In this paper, we perform asymptotic rare event analysis for such elliptic PDEs with random inputs. In particular, we consider the asymptotic regime that the noise level converges to zero suggesting that the system uncertainty is low, but does exists. We develop sharp approximations of the probability of a large class of rare events.

math.PR↗

arXiv2017

A Surface Hopping Gaussian Beam Method for High-Dimensional Transport Systems

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.

math.NA↗