Difference Discrete Variational Principles, Euler?Lagrange Cohomology and Symplectic, Multisymplectic Structures III: Application to Symplectic and Multisymplectic Algorithms

In the previous papers I and II, we have studied the difference discrete variational principle and the Euler?Lagrange cohomology in the framework of multi-parameter differential approach. We have gotten the difference discrete Euler?Lagrange equations and canonical ones for the difference discrete versions of classical mechanics and field theory as well as the difference discrete versions for the Euler?Lagrange cohomology and applied them to get the necessary and sufficient condition for the symplectic or multisymplectic geometry preserving properties in both the Lagrangian and Hamiltonian formalisms. In this paper, we apply the difference discrete variational principle and Euler?Lagrange cohomological approach directly to the symplectic and multisymplectic algorithms. We will show that either Hamiltonian schemes or Lagrangian ones in both the symplectic and multisymplectic algorithms are variational integrators and their difference discrete symplectic structure-preserving properties can always be established not only in the solution space but also in the function space if and only if the related closed Euler?Lagrange cohomological conditions are satisfied.

Difference Discrete Variational Principle,Euler—Lagrange Cohomology and Symplectic,Multisymplectic Structures II：Euler—Lagrange Cohomology

In this second paper of a series of papers, we explore the difference discrete versions for the Euler?Lagrange cohomology and apply them to the symplectic or multisymplectic geometry and their preserving properties in both the Lagrangian and Hamiltonian formalisms for discrete mechanics and field theory in the framework of multi-parameter differential approach. In terms of the difference discrete Euler?Lagrange cohomological concepts, we show that the symplectic or multisymplectic geometry and their difference discrete structure-preserving properties can always be established not only in the solution spaces of the discrete Euler?Lagrange or canonical equations derived by the difference discrete variational principle but also in the function space in each case if and only if the relevant closed Euler?Lagrange cohomological conditions are satisfied.

Groupoids,Discrete Mechanics,and Discrete Variation

After introducing some of the basic definitions and results from the theory of groupoid and Lie algebroid,we investigate the discrete Lagrangian mechanics from the viewpoint of groupoid theory and give the connection betweengroupoids variation and the methods of the first and second discrete variational principles.

Research on the discrete variational method for a Birkhoffian system

In this paper, we present a new integration algorithm based on the discrete Pfaff-Birkhoff principle for Birkhoffian systems. It is proved that the new algorithm can preserve the general symplectic geometric structures of Birkhoffian systems. A numerical experiment for a damping oscillator system is conducted. The result shows that the new algorithm can better simulate the energy dissipation than the R-K method, which illustrates that we can numerically solve the dynamical equations by the discrete variational method in a Birkhoffian framework for the systems with a general symplectic structure. Furthermore, it is demonstrated that the results of the numerical experiments are determined not by the constructing methods of Birkhoffian functions but by whether the numerical method can preserve the inherent nature of the dynamical system.

Geometric formulations and variational integrators of discrete autonomous Birkhoff systems

The variational integrators of autonomous Birkhoff systems are obtained by the discrete variational principle. The geometric structure of the discrete autonomous Birkhoff system is formulated. The discretization of mathematical pendulum shows that the discrete variational method is as effective as symplectic scheme for the autonomous Birkhoff systems.

Symmetries and variational calculation of discrete Hamiltonian systems

We present a numerical simulation method of Noether and Lie symmetries for discrete Hamiltonian systems. The Noether and Lie symmetries for the systems are proposed by investigating the invariance properties of discrete Lagrangian in phase space. The numerical calculations of a two-degree-of-freedom nonlinear harmonic oscillator show that the difference discrete variational method preserves the exactness and the invariant quantity.

On Symplectic and Multisymplectic Structures and Their Discrete Versions in Lagrangian Formalism

We introduce the Euler-Lagrange cohomology to study the symplectic and multisymplectic structures and their preserving properties in finite and infinite dimensional Lagrangian systems respectively. We also explore their certain difference discrete counterparts in the relevant regularly discretized finite and infinite dimensional Lagrangian systems by means of the difference discrete variational principle with the difference being regarded as an entire geometric object and the noncommutative differential calculus on regular lattice. In order to show that in all these cases the symplectic and multisymplectic preserving properties do not necessarily depend on the relevant Euler-Lagrange equations, the Euler-Lagrange cohomological concepts and content in the configuration space are employed.

Numerical Simulation of Antennae by Discrete Exterior Calculus

Numerical simulation of antennae is a topic in computational electromagnetism,which is concerned withthe numerical study of Maxwell equations.By discrete exterior calculus and the lattice gauge theory with coefficient R,we obtain the Bianchi identity on prism lattice.By defining an inner product of discrete differential forms,we derivethe source equation and continuity equation.Those equations compose the discrete Maxwell equations in vacuum caseon discrete manifold,which are implemented on Java development platform to simulate the Gaussian pulse radiation onantennaes.

Hamiltonian Forms for a Hierarchy of Discrete Integrable Coupling Systems

A semi-direct sum of two Lie algebras of four-by-four matrices is presented,and a discrete four-by-fourmatrix spectral problem is introduced.A hierarchy of discrete integrable coupling systems is derived.The obtainedintegrable coupling systems are all written in their Hamiltonian forms by the discrete variational identity.Finally,we prove that the lattice equations in the obtained integrable coupling systems are all Liouville integrable discreteHamiltonian systems.

Higher-Dimensional Lie Algebra and New Integrable Coupling of Discrete KdV Equation

Based on semi-direct sums of Lie subalgebra G, a higher-dimensional 6 × 6 matrix Lie algebra sμ（6） is constructed. A hierarchy of integrable coupling KdV equation with three potentials is proposed, which is derived from a new discrete six-by-six matrix spectral problem. Moreover, the Hamiltonian forms is deduced for lattice equation in the resulting hierarchy by means of the discrete variational identity -- a generalized trace identity. A strong symmetry operator of the resulting hierarchy is given. Finally, we prove that the hierarchy of the resulting Hamiltonian equations is Liouville integrable discrete Hamiltonian systems.

The Theoretical Study of O_2 Adsorption on NiTi (100) and (110) Surfaces

The discrete variational Xα method (DV-Xα) within the framework of density-functional theory was applied to study O 2 molecule adsorption on NiTi (100) and (110) surfaces.The bond order and charge distribution between Ti and O atoms for two possible O 2 molecule adsorption ways on NiTi(100) and (110) surfaces were calculated.It is found that the adsorption way for O-O bond perpendicular to NiTi surface is preferred to that for O-O bond parallel to NiTi surface,and O 2 molecule only interacted with one nearest surface titanium atom during the adsorption process.Mulliken population and the partial density of state analysis show that the interaction between Ti and O atoms is mainly donated by O 2p and Ti 4s electrons on NiTi(110) surface,O 2p and Ti 4s,4p electrons on NiTi(100) surface,respectively.The total density of state analysis shows that NiTi(100) surface is more favorable for O 2 molecule adsorption.

Study on the Polarization Effect by Ce Doping in MnSb Alloy

Using discrete variational X. method within the local-density-functional theory and cluster models, the electronic structure and magnetic property or MnSh(Ce) are investigated.It is round that Sb5p state is much polarized by Ce doping.The spin moment of Sb changes from -0.06 V,in MnSh to -0.32μb, in MnSh(Ce).The interaction between Mn and doped Ce is small compared with that between Sb and Ce in MnSh(Ce).The influence to the magneto-optical Property of MnSh by the doped Ce is discussed. It is expected that the Sb-5p polarization caused by Ce will make MnSh(Ce)a promising magneto-optical material.

Study of electronic structures and absorption bands of BaMgF_4 crystal with F colour centre

The electronic structures of BaMgF4 crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational （DV-Xa） method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band. The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.

Finite Volume Element Method for Solving the Elliptic Neumann Boundary Control Problems

Solving optimization problems with partial differential equations constraints is one of the most challenging problems in the context of industrial applications. In this paper, we study the finite volume element method for solving the elliptic Neumann boundary control problems. The variational discretization approach is used to deal with the control. Numerical results demonstrate that the proposed method for control is second-order accuracy in the L2 (Γ) and L∞ (Γ) norm. For state and adjoint state, optimal convergence order in the L2 (Ω) and H1 (Ω) can also be obtained.

VARIATIONAL DISCRETIZATION FOR OPTIMAL CONTROL GOVERNED BY CONVECTION DOMINATED DIFFUSION EQUATIONS

In this paper, we study variational discretization for the constrained optimal control problem governed by convection dominated diffusion equations, where the state equation is approximated by the edge stabilization Galerkin method. A priori error estimates are derived for the state, the adjoint state and the control. Moreover, residual type a posteriori error estimates in the L^2-norm are obtained. Finally, two numerical experiments are presented to illustrate the theoretical results.

VARIATIONAL DISCRETIZATION FOR PARABOLIC OPTIMAL CONTROL PROBLEMS WITH CONTROL CONSTRAINTS

This paper studies variational discretization for the optimal control problem governed by parabolic equations with control constraints. First of all, the authors derive a priori error estimates where｜｜｜u - Uh｜｜｜L∞（J;L2（Ω）） = O（h2 ＋ k）. It is much better than a priori error estimates of standard finite element and backward Euler method where ｜｜｜u- Uh｜｜｜L∞（J;L2（Ω）） = O（h ＋ k）. Secondly, the authors obtain a posteriori error estimates of residual type. Finally, the authors present some numerical algorithms for the optimal control problem and do some numerical experiments to illustrate their theoretical results.

VARIATIONAL DISCRETIZATION FOR OPTIMAL CONTROL PROBLEMS GOVERNED BY PARABOLIC EQUATIONS

This paper considers the variational discretization for the constrained optimal control problem governed by linear parabolic equations.The state and co-state are approximated by RaviartThomas mixed finite element spaces,and the authors do not discretize the space of admissible control but implicitly utilize the relation between co-state and control for the discretization of the control.A priori error estimates are derived for the state,the co-state,and the control.Some numerical examples are presented to confirm the theoretical investigations.

A Structure-Preserving Numerical Method for the Fourth-Order Geometric Evolution Equations for Planar Curves

For fourth-order geometric evolution equations for planar curves with the dissipation of the bending energy,including the Willmore and the Helfrich flows,we consider a numerical approach.In this study,we construct a structure-preserving method based on a discrete variational derivative method.Furthermore,to prevent the vertex concentration that may lead to numerical instability,we discretely introduce Deckelnick’s tangential velocity.Here,a modification term is introduced in the process of adding tangential velocity.This modified term enables the method to reproduce the equations’properties while preventing vertex concentration.Numerical experiments demonstrate that the proposed approach captures the equations’properties with high accuracy and avoids the concentration of vertices.

A priori error estimates of finite volume element method for hyperbolic optimal control problems

In this paper,optimize-then-discretize,variational discretization and the finite volume method are applied to solve the distributed optimal control problems governed by a second order hyperbolic equation.A semi-discrete optimal system is obtained.We prove the existence and uniqueness of the solution to the semidiscrete optimal system and obtain the optimal order error estimates in L ∞(J;L 2)-and L ∞(J;H 1)-norm.Numerical experiments are presented to test these theoretical results.

Extended finite element methods for optimal control problems governed by Poisson equation in non-convex domains

This paper analyzes two extended finite element methods(XFEMs)for linear quadratic optimal control problems governed by Poisson equation in non-convex domains.We follow the variational discretization concept to discretize the continuous problems,and apply an XFEM with a cut-off function and a classic XFEM with a fixed enrichment area to discretize the state and co-state equations.Optimal error estimates are derived for the state,co-state and control.Numerical results confirm our theoretical results.