arXiv subjects

Zhennan Zhou

Publications and source records attributed to Zhennan Zhou.

At least 73 records · Page 4Linked to original sources

arXiv2020

Field model for complex ionic fluids: analytical properties and numerical investigation

In this paper, we consider the field model for complex ionic fluids with an energy variational structure, and analyze the well-posedness to this model with regularized kernels. Furthermore, we deduce the estimate of the maximal density function to quantify the finite size effect. On the numerical side, we adopt a finite volume scheme to the field model, which satisfies the following properties: positivity-preserving, mass conservation and energy dissipation. Besides, series of numerical experiments are provided to demonstrate the properties of the steady state and the finite size effect by showing the equilibrium profiles with different values of the parameter in the kernel.

math.AP↗

arXiv2020

A structure preserving numerical scheme for Fokker-Planck equations of neuron networks: numerical analysis and exploration

In this work, we are concerned with the Fokker-Planck equations associated with the Nonlinear Noisy Leaky Integrate-and-Fire model for neuron networks. Due to the jump mechanism at the microscopic level, such Fokker-Planck equations are endowed with an unconventional structure: transporting the boundary flux to a specific interior point. While the equations exhibit diversified solutions from various numerical observations, the properties of solutions are not yet completely understood, and by far there has been no rigorous numerical analysis work concerning such models. We propose a conservative and conditionally positivity preserving scheme for these Fokker-Planck equations, and we show that in the linear case, the semi-discrete scheme satisfies the discrete relative entropy estimate, which essentially matches the only known long time asymptotic solution property. We also provide extensive numerical tests to verify the scheme properties, and carry out several sets of numerical experiments, including finite-time blowup, convergence to equilibrium and capturing time-period solutions of the variant models.

math.NA↗

arXiv2020

A unified structure preserving scheme for a multi-species model with a gradient flow structure and nonlocal interactions via singular kernels

In this paper, we consider a nonlinear and nonlocal parabolic model for multi-species ionic fluids and introduce a semi-implicit finite volume scheme, which is second order accurate in space, first order in time and satisfies the following properties: positivity preserving, mass conservation and energy dissipation. Besides, our scheme involves a fast algorithm on the convolution terms with singular but integrable kernels, which otherwise impedes the accuracy and efficiency of the whole scheme. Error estimates on the fast convolution algorithm are shown next. Numerous numerical tests are provided to demonstrate the properties, such as unconditional stability, order of convergence, energy dissipation and the complexity of the fast convolution algorithm. Furthermore, extensive numerical experiments are carried out to explore the modeling effects in specific examples, such as, the steric repulsion, the concentration of ions at the boundary and the blowup phenomenon of the Keller-Segel equations.

math.NA↗

arXiv2020

Bloch dynamics with second order Berry phase correction

We derive the semiclassical Bloch dynamics with the second-order Berry phase correction in the presence of the slow-varying scalar potential as perturbation. Our mathematical derivation is based on a two-scale WKB asymptotic analysis. For a uniform external electric field, the bi-characteristics system after a positional shift introduced by Berry connections agrees with the recent result in previous works. Moreover, for the case with a linear external electric field, we show that the extra terms arising in the bi-characteristics system after the positional shift are also gauge independent.

math.AP↗

arXiv2020

The Bayesian Inversion Problem for Thermal Average Sampling of Quantum Systems

In this article, we propose a novel method for sampling potential functions based on noisy observation data of a finite number of observables in quantum canonical ensembles, which leads to the accurate sampling of a wide class of test observables. The method is based on the Bayesian inversion framework, which provides a platform for analyzing the posterior distribution and naturally leads to an efficient numerical sampling algorithm. We highlight that, the stability estimate is obtained by treating the potential functions as intermediate variables in the following way: the discrepancy between two sets of observation data of training observables can bound the distance between corresponding posterior distributions of potential functions, while the latter naturally leads to a bound of the discrepancies between corresponding thermal averages of test observables. Besides, the training observables can be more flexible than finite samples of the local density function, which are mostly used in previous researches. The method also applies to the multi-level quantum systems in the non-adiabatic regime. In addition, we provide extensive numerical tests to verify the accuracy and efficiency of the proposed algorithm.

math.NA↗

arXiv2020

Continuum limit and preconditioned Langevin sampling of the path integral molecular dynamics

We investigate the continuum limit that the number of beads goes to infinity in the ring polymer representation of thermal averages. Studying the continuum limit of the trajectory sampling equation sheds light on possible preconditioning techniques for sampling ring polymer configurations with large number of beads. We propose two preconditioned Langevin sampling dynamics, which are shown to have improved stability and sampling accuracy. We present a careful mode analysis of the preconditioned dynamics and show their connections to the normal mode, the staging coordinate and the Matsubara mode representation for ring polymers. In the case where the potential is quadratic, we show that the continuum limit of the preconditioned mass modified Langevin dynamics converges to its equilibrium exponentially fast, which suggests that the finite-dimensional counterpart has a dimension-independent convergence rate. In addition, the preconditioning techniques can be naturally applied to the multi-level quantum systems in the nonadiabatic regime, which are compatible with various numerical approaches.

physics.chem-ph↗

arXiv2019

Towards understanding the boundary propagation speeds in tumor growth models

At the continuous level, we consider two types of tumor growth models: the cell density model, which is based on the fluid mechanical construction, is more favorable for scientific interpretation and numerical simulations; and the free boundary model, as the incompressible limit of the former, is more tractable when investigating the boundary propagation. In this work, we aim to investigate the boundary propagation speeds in those models based on asymptotic analysis of the free boundary model and efficient numerical simulations of the cell density model. We derive, for the first time, some analytical solutions for the free boundary model with pressures jumps across the tumor boundary in multi-dimensions with finite tumor sizes. We further show that in the large radius limit, the analytical solutions to the free boundary model in one and multiple spatial dimensions converge to traveling wave solutions. The convergence rate in the propagation speeds are algebraic in multi-dimensions as opposed to the exponential convergence in 1D. We also propose an accurate front capturing numerical scheme for the cell density model, and extensive numerical tests are provided to verify the analytical findings.

math.AP↗

arXiv2019

Gaussian wave packet transform based numerical scheme for the semi-classical Schrödinger equation with random inputs

In this work, we study the semi-classical limit of the Schrödinger equation with random inputs, and show that the semi-classical Schrödinger equation produces $O(\varepsilon)$ oscillations in the random variable space. With the Gaussian wave packet transform, the original Schrödinger equation is mapped to an ODE system for the wave packet parameters coupled with a PDE for the quantity $w$ in rescaled variables. Further, we show that the $w$ equation does not produce $\varepsilon$ dependent oscillations, and thus it is more amenable for numerical simulations. We propose multi-level sampling strategy in implementing the Gaussian wave packet transform, where in the most costly part, i.e. simulating the $w$ equation, it is sufficient to use $\varepsilon$ independent samples. We also provide extensive numerical tests as well as meaningful numerical experiments to justify the properties of the numerical algorithm, and hopefully shed light on possible future directions.

math.NA↗

arXiv2019

Second-order semi-implicit projection methods for micromagnetics simulations

Micromagnetics simulations require accurate approximation of the magnetization dynamics described by the Landau-Lifshitz-Gilbert equation, which is nonlinear, nonlocal, and has a non-convex constraint, posing interesting challenges in developing numerical methods. In this paper, we propose two second-order semi-implicit projection methods based on the second-order backward differentiation formula and the second-order interpolation formula using the information at previous two temporal steps. Unconditional unique solvability of both methods is proved, with their second-order accuracy verified through numerical examples in both 1D and 3D. The efficiency of both methods is compared to that of another two popular methods. In addition, we test the robustness of both methods for the first benchmark problem with a ferromagnetic thin film material from National Institute of Standards and Technology.

physics.comp-ph↗

arXiv2018

Data clustering based on Langevin annealing with a self-consistent potential

This paper introduces a novel data clustering algorithm based on Langevin dynamics, where the associated potential is constructed directly from the data. To introduce a self-consistent potential, we adopt the potential model from the established Quantum Clustering method. The first step is to use a radial basis function to construct a density distribution from the data. A potential function is then constructed such that this density distribution is the ground state solution to the time-independent Schrodinger equation. The second step is to use this potential function with the Langevin dynamics at sub-critical temperature to avoid ergodicity. The Langevin equations take a classical Gibbs distribution as the invariant measure, where the peaks of the distribution coincide with minima of the potential surface. The time dynamics of individual data points lead to different metastable states, which are interpreted as cluster centers. Clustering is therefore achieved when subsets of the data aggregate - as a result of the Langevin dynamics for a moderate period of time - in the neighborhood of a particular potential minimum. While the data points are pushed towards potential minima by the potential gradient, Brownian motion allows them to effectively tunnel through local potential barriers and escape saddle points into locations of the potential surface otherwise forbidden. The algorithm's feasibility is first established based on several illustrating examples and theoretical analyses, followed by a stricter evaluation using a standard benchmark dataset.

physics.comp-ph↗

arXiv2018

The Gaussian wave packets transform for the semi-classical Schrödinger equation with vector potentials

In this paper, we reformulate the semi-classical Schrödinger equation in the presence of electromagnetic field by the Gaussian wave packets transform. With this approach, the highly oscillatory Schrödinger equation is equivalently transformed into another Schrödinger type wave equation, the $w$ equation, which is essentially not oscillatory and thus requires much less computational effort. We propose two numerical methods to solve the $w$ equation, where the Hamiltonian is either divided into the kinetic, the potential and the convection part, or into the kinetic and the potential-convection part. The convection, or the potential-convection part is treated by a semi-Lagrangian method, while the kinetic part is solved by the Fourier spectral method. The numerical methods are proved to be unconditionally stable, spectrally accurate in space and second order accurate in time, and in principle they can be extended to higher order schemes in time. Various one dimensional and multidimensional numerical tests are provided to justify the properties of the proposed methods.

math.NA↗

arXiv2018

Analysis and computation of some tumor growth models with nutrient: from cell density models to free boundary dynamics

In this paper, we study the tumor growth equation along with various models for the nutrient component, including the \emph{in vitro} model and the \emph{in vivo} model. At the cell density level, the spatial availability of the tumor density $n$ is governed by the Darcy law via the pressure $p(n)=n^γ$. For finite $γ$, we prove some a priori estimates of the tumor growth model, such as boundedness of the nutrient density, and non-negativity and growth estimate of the tumor density. As $γ\rightarrow \infty$, the cell density models formally converge to Hele-Shaw flow models, which determine the free boundary dynamics of the tumor tissue in the incompressible limit. We derive several analytical solutions to the Hele-Shaw flow models, which serve as benchmark solutions to the geometric motion of tumor front propagation. Finally, we apply a conservative and positivity preserving numerical scheme to the cell density models, with numerical results verifying the link between cell density models and the free boundary dynamical models.

math.AP↗

arXiv2018

Accelerated sampling by infinite swapping of path integral molecular dynamics with surface hopping

To accelerate the thermal equilibrium sampling of multi-level quantum systems, the infinite swapping limit of a recently proposed multi-level ring polymer representation is investigated. In the infinite swapping limit, the ring polymer evolves according to an averaged Hamiltonian with respect to all possible surface index configurations of the ring polymer, thus connects the surface hopping approach to the mean-field path integral molecular dynamics. A multiscale integrator for the infinite swapping limit is also proposed to enable efficient sampling based on the limiting dynamics. Numerical results demonstrate the huge improvement of sampling efficiency of the infinite swapping compared with the direct simulation of path integral molecular dynamics with surface hopping.

physics.chem-ph↗

arXiv2017

On Runge-Kutta methods for the water wave equation and its simplified nonlocal hyperbolic model

There is a growing interest in investigating numerical approximations of the water wave equation in recent years, whereas the lack of rigorous analysis of its time discretization inhibits the design of more efficient algorithms. In this work, we focus on a nonlocal hyperbolic model, which essentially inherits the features of the water wave equation, and is simplified from the latter. For the constant coefficient case, we carry out systematical stability studies of the fully discrete approximation of such systems with the Fourier spectral approximation in space and general Runge-Kutta method in time. In particular, we discover the optimal time step constraints, in the form of a modified CFL condition, when certain explicit Runge-Kutta method are applied. Besides, the convergence of the semi-discrete approximation of variable coefficient case is shown, which naturally connects to the water wave equation. Extensive numerical tests have been performed to verify the stability conditions and simulations of the simplified hyperbolic model in the high frequency regime and the water wave equation are also provided.

math.NA↗

arXiv2017

An accurate front capturing scheme for tumor growth models with a free boundary limit

We consider a class of tumor growth models under the combined effects of density-dependent pressure and cell multiplication, with a free boundary model as its singular limit when the pressure-density relationship becomes highly nonlinear. In particular, the constitutive law connecting pressure $p$ and density $ρ$ is $p(ρ)=\frac{m}{m-1} ρ^{m-1}$, and when $m \gg 1$, the cell density $ρ$ may evolve its support due to a pressure-driven geometric motion with sharp interface along the boundary of its support. The nonlinearity and degeneracy in the diffusion bring great challenges in numerical simulations, let alone the capturing of the singular free boundary limit. Prior to the present paper, there is lack of standard mechanism to numerically capture the front propagation speed as $m\gg 1$. In this paper, we develope a numerical scheme based on a novel prediction-correction reformulation that can accurately approximate the front propagation even when the nonlinearity is extremely strong. We show that the semi-discrete scheme naturally connects to the free boundary limit equation as $m \rightarrow \infty$, and with proper spacial discretization, the fully discrete scheme has improved stability, preserves positivity, and implements without nonlinear solvers. Finally, extensive numerical examples in both one and two dimensions are provided to verify the claimed properties and showcase good performance in various applications.

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

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↗

arXiv2016

Positivity-preserving and asymptotic preserving method for 2D Keller-Segal equations

We propose a semi-discrete scheme for 2D Keller-Segel equations based on a symmetrization reformation, which is equivalent to the convex splitting method and is free of any nonlinear solver. We show that, this new scheme is unconditionally stable as long as the initial condition does not exceed certain threshold, and it asymptotically preserves the quasi-static limit in the transient regime. Furthermore, we prove that the fully discrete scheme is conservative and positivity preserving, which makes it ideal for simulations. The analogical schemes for the radial symmetric cases and the subcritical degenerate cases are also presented and analyzed. With extensive numerical tests, we verify the claimed properties of the methods and demonstrate their superiority in various challenging applications.

math.NA↗