Searcharxiv⌕ Search

arXiv subjects

Sihong Shao

Publications and source records attributed to Sihong Shao.

54 records · Page 3Linked to original sources

SPADE: Sequential-clustering Particle Annihilation via Discrepancy Estimation

For an empirical signed measure $μ= \frac{1}{N} \left(\sum_{i=1}^P δ_{x_i} - \sum_{i=1}^M δ_{y_i}\right)$, particle annihilation (PA) removes $N_A$ particles from both $\{x_i\}_{i=1}^P$ and $\{y_i\}_{i=1}^M$ simultaneously, yielding another empirical signed measure $ν$ such that $\int f d ν$ approximates to $\int f d μ$ within an acceptable accuracy for suitable test functions $f$. Such annihilation of particles carrying opposite importance weights has been extensively utilized for alleviating the numerical sign problem in particle simulations. In this paper, we propose an algorithm for PA in high-dimensional Euclidean space based on hybrid of clustering and matching, dubbed the Sequential-clustering Particle Annihilation via Discrepancy Estimation (SPADE). It consists of two steps: Adaptive clustering of particles via controlling their number-theoretic discrepancies, and independent random matching among positive and negative particles in each cluster. Both deterministic error bounds by the Koksma-Hlawka inequality and non-asymptotic random error bounds by concentration inequalities are proved to be affected by two factors. One factor measures the irregularity of point distributions and reflects their discrete nature. The other relies on the variation of test function and is influenced by the continuity. Only the latter implicitly depends on dimensionality $d$, implying that SPADE can be immune to the curse of dimensionality for a wide class of test functions. Numerical experiments up to $d=1080$ validate our theoretical discoveries.

math.NA↗

Lovász extension and graph cut

A set-pair Lovász extension is established to construct equivalent continuous optimization problems for graph $k$-cut problems.

math.CO↗

Branching random walk solutions to the Wigner equation

The stochastic solutions to the Wigner equation, which explain the nonlocal oscillatory integral operator $Θ_V$ with an anti-symmetric kernel as {the generator of two branches of jump processes}, are analyzed. All existing branching random walk solutions are formulated based on the Hahn-Jordan decomposition $Θ_V=Θ^+_V-Θ^-_V$, i.e., treating $Θ_V$ as the difference of two positive operators $Θ^\pm_V$, each of which characterizes the transition of states for one branch of particles. Despite the fact that the first moments of such models solve the Wigner equation, we prove that the bounds of corresponding variances grow exponentially in time with the rate depending on the upper bound of $Θ^\pm_V$, instead of $Θ_V$. In other words, the decay of high-frequency components is totally ignored, resulting in a severe {numerical sign problem}. {To fully utilize such decay property}, we have recourse to the stationary phase approximation for $Θ_V$, which captures essential contributions from the stationary phase points as well as the near-cancelation of positive and negative weights. The resulting branching random walk solutions are then proved to asymptotically solve the Wigner equation, but {gain} a substantial reduction in variances, thereby ameliorating the sign problem. Numerical experiments in 4-D phase space validate our theoretical findings.

math.PR↗

Classifications and canonical forms of tensor product expressions in the presence of permutation symmetries

Complicated mathematical equations involving products of tensors with permutation symmetries, frequently encountered in fields such as general relativity and quantum chemistry (e.g., equations in high-order coupled cluster theories), require computer-based automatic derivations and manipulations. In these processes, a key step is the collection of tensor product terms that can be found identical by utilizing permutation symmetries of tensors or relabeling dummy indices, which is usually achieved by defining a canonical form for tensor product expressions. However, the problem of finding a canonical form is nontrivial, and can be potentially of exponential cost in the number of indices. In this work, we provided a general solution to this tensor canonicalization problem.

physics.chem-ph↗

The Wigner branching random walk: Efficient implementation and performance evaluation

To implement the Wigner branching random walk, the particle carrying a signed weight, either $-1$ or $+1$, is more friendly to data storage and arithmetic manipulations than that taking a real-valued weight continuously from $-1$ to $+1$. The former is called a signed particle and the latter a weighted particle. In this paper, we propose two efficient strategies to realize the signed-particle implementation. One is to interpret the multiplicative functional as the probability to generate pairs of particles instead of the incremental weight, and the other is to utilize a bootstrap filter to adjust the skewness of particle weights. Performance evaluations on the Gaussian barrier scattering (2D) and a Helium-like system (4D) demonstrate the feasibility of both strategies and the variance reduction property of the second approach. We provide an improvement of the first signed-particle implementation that partially alleviates the restriction on the time step and perform a thorough theoretical and numerical comparison among all the existing signed-particle implementations. Details on implementing the importance sampling according to the quasi-probability density and an efficient resampling or particle reduction are also provided.

physics.comp-ph↗

Numerical methods for the Wigner equation with unbounded potential

Unbounded potentials are always utilized to strictly confine quantum dynamics and generate bound or stationary states due to the existence of quantum tunneling. However, the existed accurate Wigner solvers are often designed for either localized potentials or those of the polynomial type. This paper attempts to solve the time-dependent Wigner equation in the presence of a general class of unbounded potentials by exploiting two equivalent forms of the pseudo-differential operator: integral form and series form (i.e., the Moyal expansion). The unbounded parts at infinities are approximated or modeled by polynomials and then a remaining localized potential dominates the central area. The fact that the Moyal expansion reduces to a finite series for polynomial potentials is fully utilized. Using a spectral collocation discretization which conserves both mass and energy, several typical quantum systems are simulated with a high accuracy and reliable estimation of macroscopically measurable quantities is thus obtained.

physics.comp-ph↗

A computable branching random walk for the many-body Wigner quantum dynamics

A branching random walk algorithm for the many-body Wigner equation and its numerical applications for quantum dynamics in phase space are proposed and analyzed. After introducing an auxiliary function, the (truncated) Wigner equation is cast into the integral formulation as well as its adjoint correspondence, both of which can be reformulated into the renewal-type equations and have transparent probabilistic interpretation. We prove that the first moment of a branching random walk happens to be the solution for the adjoint equation. More importantly, we detail that such stochastic model, associated with both importance sampling and resampling, paves the way for a numerically tractable scheme, within which the Wigner quantum dynamics is simulated in a time-marching manner and the complexity can be controlled with the help of an (exact) estimator of the growth rate of particle number. Typical numerical experiments on the Gaussian barrier scattering and a Helium-like system validate our theoretical findings, as well as demonstrate the accuracy, the efficiency and thus the computability of the Wigner branching random walk algorithm.

physics.comp-ph↗

Nonlinear Dirac equation solitary waves under a spinor force with different components

We consider the nonlinear Dirac (NLD) equation in 1+1 dimension with scalar-scalar self-interaction in the presence of external forces as well as damping of the form $γ^0 f(x,t) - i μγ^0 Ψ$, where both $f, \{f_j = r_i e^{i K_j x} \}$ and $Ψ$ are two-component spinors. We develop an approximate variational approach using collective coordinates (CC) for studying the time dependent response of the solitary waves to these external forces. In our previous paper we assumed $K_j=K, ~ j=1,2$ which allowed a transformation to a simplifying coordinate system, and we also assumed the "small" component of the external force was zero. Here we include the effects of the small component and also the case $K_1 \neq K_2$ which dramatically modifies the behavior of the solitary wave in the presence of these external forces.

nlin.PS↗

The $1$-Laplacian Cheeger Cut: Theory and Algorithms

This paper presents a detailed review of both theory and algorithms for the Cheeger cut based on the graph $1$-Laplacian. In virtue of the cell structure of the feasible set, we propose a cell descend (CD) framework for achieving the Cheeger cut. While plugging the relaxation to guarantee the decrease of the objective value in the feasible set, from which both the inverse power (IP) method and the steepest descent (SD) method can also be recovered, we are able to get two specified CD methods. Comparisons of all these methods are conducted on several typical graphs.

math.SP↗

An advective-spectral-mixed method for time-dependent many-body Wigner simulations

As a phase space language for quantum mechanics, the Wigner function approach bears a close analogy to classical mechanics and has been drawing growing attention, especially in simulating quantum many-body systems. However, deterministic numerical solutions have been almost exclusively confined to one-dimensional one-body systems and few results are reported even for one-dimensional two-body problems. This paper serves as the first attempt to solve the time-dependent many-body Wigner equation through a grid-based advective-spectral-mixed method. The main feature of the method is to resolve the linear advection in $(\bm{x},t)$-space by an explicit three-step characteristic scheme coupled with the piecewise cubic spline interpolation, while the Chebyshev spectral element method in $\bm k$-space is adopted for accurate calculation of the nonlocal pseudo-differential term. Not only the time step of the resulting method is not restricted by the usual CFL condition and thus a large time step is allowed, but also the mass conservation can be maintained. In particular, for the system consisting of identical particles, the advective-spectral-mixed method can also rigorously preserve physical symmetry relations. The performance is validated through several typical numerical experiments, like the Gaussian barrier scattering, electron-electron interaction and a Helium-like system, where the third-order accuracy against both grid spacing and time stepping is observed.

physics.comp-ph↗

Nodal Domains of Eigenvectors for $1$-Laplacian on Graphs

The eigenvectors for graph $1$-Laplacian possess some sort of localization property: On one hand, any nodal domain of an eigenvector is again an eigenvector with the same eigenvalue; on the other hand, one can pack up an eigenvector for a new graph by several fundamental eigencomponents and modules with the same eigenvalue via few special techniques. The Courant nodal domain theorem for graphs is extended to graph $1$-Laplacian for strong nodal domains, but for weak nodal domains it is false. The notion of algebraic multiplicity is introduced in order to provide a more precise estimate of the number of independent eigenvectors. A positive answer is given to a question raised in [{\sl K.~C. Chang, Spectrum of the $1$-Laplacian and Cheeger constant on graphs, J. Graph Theor., DOI: 10.1002/jgt.21871}], to confirm that the critical values obtained by the minimax principle may not cover all eigenvalues of graph $1$-Laplacian.

math.SP↗

Nonlinear Dirac equation solitary waves in the presence of external driving forces

We consider the nonlinear Dirac (NLD) equation in 1+1 dimension with scalar-scalar self-interaction in the presence of external forces as well as damping of the form $ f(x,t) - i μγ^0 Ψ$, where both $f$ and $Ψ$ are two-component spinors. We develop an approximate variational approach using collective coordinates (CC) for studying the time dependent response of the solitary waves to these external forces. This approach predicts intrinsic oscillations of the solitary waves, i.e. the amplitude, width and phase all oscillate with the same frequency. The translational motion is also affected, because the soliton position oscillates around a mean trajectory. We then compare the results of the variational approximation with numerical simulations of the NLD equation, and find a good agreement, if we take into account a certain linear excitation with specific wavenumber that is excited together with the intrinsic oscillations such that the momentum in a transformed NLD equation is conserved. We also solve explicitly the CC equations of the variational approximation in the non-relativistic regime for a homogeneous external force and obtain excellent agreement with the numerical solution of the CC equations.

nlin.PS↗

Stability of solitary waves in the nonlinear Dirac equation with arbitrary nonlinearity

We consider the nonlinear Dirac equation in 1+1 dimension with scalar-scalar self interaction $ \frac{g^2}{κ+1} ({\bar Ψ} Ψ)^{κ+1}$ and with mass $m$. Using the exact analytic form for rest frame solitary waves of the form $Ψ(x,t) = ψ(x) e^{-i ωt}$ for arbitrary $ κ$, we discuss the validity of various approaches to understanding stability that were successful for the nonlinear Schrödinger equation. In particular we study the validity of a version of Derrick's theorem, the criterion of Bogolubsky as well as the Vakhitov-Kolokolov criterion, and find that these criteria yield inconsistent results. Therefore, we study the stability by numerical simulations using a recently developed 4th-order operator splitting integration method. For different ranges of $κ$ we map out the stability regimes in $ω$. We find that all stable nonlinear Dirac solitary waves have a one-hump profile, but not all one-hump waves are stable, while all waves with two humps are unstable. We also find that the time $t_c$, it takes for the instability to set in, is an exponentially increasing function of $ω$ and $t_c$ decreases monotonically with increasing $κ$.

nlin.PS↗

Multi-hump solitary waves of nonlinear Dirac equation

This paper concentrates on a (1+1)-dimensional nonlinear Dirac (NLD) equation with a general self-interaction, being a linear combination of the scalar, pseudoscalar, vector and axial vector self-interactions to the power of the integer $k+1$. The solitary wave solutions to the NLD equation are analytically derived, and the upper bounds of the hump number in the charge, energy and momentum densities for the solitary waves are proved in theory. The results show that: (1) for a given integer $k$, the hump number in the charge density is not bigger than $4$, while that in the energy density is not bigger than $3$; (2) those upper bounds can only be achieved in the situation of higher nonlinearity, namely, $k\in\{5,6,7,\cdots \}$ for the charge density and $k\in\{3,5,7,\cdots\}$ for the energy density; (3) the momentum density has the same multi-hump structure as the energy density; (4) more than two humps (resp. one hump) in the charge (resp. energy) density can only happen under the linear combination of the pseudoscalar self-interaction and at least one of the scalar and vector (or axial vector) self-interactions. Our results on the multi-hump structure will be interesting in the interaction dynamics for the NLD solitary waves.

nlin.SI↗

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↗

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory

We present for the first time an efficient iterative method to directly solve the four-component Dirac-Kohn-Sham (DKS) density functional theory. Due to the existence of the negative energy continuum in the DKS operator, the existing iterative techniques for solving the Kohn-Sham systems cannot be efficiently applied to solve the DKS systems. The key component of our method is a novel filtering step (F) which acts as a preconditioner in the framework of the locally optimal block preconditioned conjugate gradient (LOBPCG) method. The resulting method, dubbed the LOBPCG-F method, is able to compute the desired eigenvalues and eigenvectors in the positive energy band without computing any state in the negative energy band. The LOBPCG-F method introduces mild extra cost compared to the standard LOBPCG method and can be easily implemented. We demonstrate our method in the pseudopotential framework with a planewave basis set which naturally satisfies the kinetic balance prescription. Numerical results for Pt$_{2}$, Au$_{2}$, TlF, and Bi$_{2}$Se$_{3}$ indicate that the LOBPCG-F method is a robust and efficient method for investigating the relativistic effect in systems containing heavy elements.

physics.comp-ph↗

Numerical methods for nonlinear Dirac equation

This paper presents a review of the current state-of-the-art of numerical methods for nonlinear Dirac (NLD) equation. Several methods are extendedly proposed for the (1+1)-dimensional NLD equation with the scalar and vector self-interaction and analyzed in the way of the accuracy and the time reversibility as well as the conservation of the discrete charge, energy and linear momentum. Those methods are the Crank-Nicolson (CN) schemes, the linearized CN schemes, the odd-even hopscotch scheme, the leapfrog scheme, a semi-implicit finite difference scheme, and the exponential operator splitting (OS) schemes. The nonlinear subproblems resulted from the OS schemes are analytically solved by fully exploiting the local conservation laws of the NLD equation. The effectiveness of the various numerical methods, with special focus on the error growth and the computational cost, is illustrated on two numerical experiments, compared to two high-order accurate Runge-Kutta discontinuous Galerkin methods. Theoretical and numerical comparisons show that the high-order accurate OS schemes may compete well with other numerical schemes discussed here in terms of the accuracy and the efficiency. A fourth-order accurate OS scheme is further applied to investigating the interaction dynamics of the NLD solitary waves under the scalar and vector self-interaction. The results show that the interaction dynamics of two NLD solitary waves depend on the exponent power of the self-interaction in the NLD equation; collapse happens after collision of two equal one-humped NLD solitary waves under the cubic vector self-interaction in contrast to no collapse scattering for corresponding quadric case.

physics.comp-ph↗

Interaction for Solitary Waves with a Phase Difference in a Nonlinear Dirac Model

This paper presents a further numerical study of the interaction dynamics for solitary waves in a nonlinear Dirac field with scalar self-interaction by using a fourth order accurate Runge-Kutta discontinuous Galerkin method. Our experiments are conducted on the Dirac solitary waves with a phase difference. Some interesting phenomena are observed: (a) full repulsion in binary and ternary collisions and its dependence on the distance between initial waves; (b) repulsing first, attracting afterwards, and then collapse in binary and ternary collisions of initially resting two-humped waves; (c) one-overlap interaction and two-overlap interaction in ternary collisions of initially resting waves.

nlin.SI↗