非结构四边形网格下的一类保对称有限体元格式

针对定常扩散问题,在非结构四边形网格下,通过选取特殊的控制体和有限体元空间,建立两种保对称有限体元格式,在拟一致网格剖分下,当扩散系数光滑时,证明有限体元解函数在L²和H¹范数下均具有饱和误差阶.数值实验验证理论结果的正确性,同时表明新格式对扭曲大变形四边形网格、间断系数问题具有较强的适应性.在正交网格下,第二种格式对流(flux)函数在单元中心点的值还具有超逼近性.     

层流圆管潜射流生成蘑菇形涡结构特性数值研究

基于不可压Navier-Stokes方程, 采用计算流体力学方法, 数值模拟与分析了层流圆管潜射流在密度均匀黏性流体中的演化机理及其表现特征, 定量研究了蘑菇形涡结构无量纲射流长度L^*、螺旋型涡环半径R^*及其包络外形长度d^*等几 何特征参数随无量纲时间t^*的变化规律. 数值结果表明, 蘑菇形涡结构的形成与演化过程可分为三个不同的阶段: 启动阶段、发展阶段和衰退阶段. 在启动阶段, L^*和d^*随t^* 线性变化, 而R^*则近似为一个常数; 在发展阶段, 蘑菇形涡结构的演化具有自相似性, L^*, R^*和d^*与t^*1/2均为同一正比关系, 而且雷诺数和无量纲射流时间不影响该正比关系; 在衰退阶段, L^* 和R^* 正比于t^*1/5, 而d^*则近似为一个常数. 此外, 还对蘑菇形涡结构二次回流点、 动量源作用中心及其几何中心的速度变化规律、垂向涡量分布特征和 涡量-流函数关系进行了分析. 关键词： 圆管潜射流 蘑菇形涡结构 演化机理     

势问题的无单元Galerkin方法的误差估计

在高维情况下,首先研究了无单元Galerkin方法的形函数构造方法——移动最小二乘法在Sobolev空间W^k,p(Ω)中的误差估计.然后,在势问题的无单元Galerkin方法的基础上,研究了势问题的通过罚函数法施加本质边界条件的无单元Galerkin方法在Sobolev空间中的误差估计.当节点和形函数满足一定条件时,证明了该误差估计是最优阶的.从误差分析中可以看出,数值解的误差与权函数的影响半径密切相关.最后,通过算例验证了结论的正确性. 关键词： 无网格方法 无单元Galerkin方法 势问题 误差估计     

ArH+基态的势能函数与光谱常数

采用（QCISD(T)/Aug-CC-pVTZ方法计算优化了ArH⁺离子基态X¹∑⁺的离子结构和离解能.并用最小二乘法拟合Murrell-Sorbie函数得出相应的势能函数表达方式,由此计算的振转常数与实验光谱数据符合得很好. 关键词： +')" href="#">ArH⁺ Murrell-Sorbie函数 势能函数     

MgH分子X2Σ+，A2Π和B2Σ+电子态的势能函数

利用QCISD(T),SAC-CI方法和cc-pVQZ,aug-cc-pVTZ,6-311++G及6-311++G(3df,2pd)基组,对MgH分子的基态X²Σ⁺,第一简并激发态A²Π和第二激发态B²Σ⁺的结构进行优化计算.通过对4个基组计算结果进行比较,得出6-311++G(3df,2pd)基组为最优基组.使用 关键词： 分子结构与势能函数 激发态 Murrell-Sorbie函数 C₆函数')" href="#">Murrell-Sorbie+C₆函数     

AuZn和AuAl分子基态与低激发态的势能函数与热力学性质

用密度泛函理论B3LYP方法计算研究AuZn和AuAl分子基态与低激发态的结构与势能函数,导出分子的光谱数据.结果表明,AuZn和AuAl分子基态分别为X²Σ和X¹Σ,基态与低激发态的势能函数均可用Murrell-Sorbie函数来表达.AuZn分子低激发态a⁴Σ的绝热激发能为43529kJ/mol,AuAl分子低激发态a³Σ的绝热激发能为19991kJ/mol.计算固体AuZn和AuAl的内能和熵时,近似以气体分子的电子能和振动能代替固体分子的内能,用电子熵和振动熵代替固体分子的熵.在此近似下,计算得到AuZn和AuAl基态与低激发态固态分子生成反应热力学性质与温度的关系. 关键词： AuZn和AuAl B3LYP 热力学性质 势能函数     

BH分子基态和激发态解析势能函数和光谱性质

运用多参考组态相互作用的方法和Dunning’s相关调和基函数并含扩散基的大基组aug-cc-pV5Z,获得了BH分子基态（X¹Σ⁺）和6个电子激发态（a³П, A¹П, B¹Σ⁺, b³Σ⁺, b³ 关键词： 势能曲线 解析势能函数 多参考组态相互作用方法 光谱常数     

LiAl分子基态、激发态势能曲线和振动能级

利用单双激发多参考组态相互作用方法获得了LiAl分子基态X¹∑⁺及七个激发态a³∏, A¹∏, b³∑⁺, c³∑⁺, B¹∏, C¹∑⁺, d³∏的势能曲线, 通过势能曲线得到各态的平衡核间距R_e, 进而求得绝热激发能和垂直激发能.计算结果表明:c³∑⁺ 电子态是一个不稳定的排斥态, A¹∏态是一个较弱的束缚态, 其余6个电子态均为束缚态; b³∑⁺与 c³∑⁺态之间存在预解离现象; 8个电子态分别解离到两个通道, 即Li(²S)+Al(²P⁰)与Li(²P⁰)+Al(²P⁰). 接着将势能曲线拟合到Murrel-Sorbie解析势能函数形式, 据此获得各态的光谱数据:基态X¹∑⁺的平衡键长为0.2863 nm, 谐振频率为316 cm^-1, 解离能D_e为1.03 eV, 激发态a³∏, A¹∏, b³∑⁺, c³∑⁺, B¹∏, C¹∑⁺, d³∏的垂直激发能依次为0.27, 0.83, 1.18, 1.14, 1.62, 1.81, 2.00 eV; 解离能依次为1.03, 0.82, 0.26, 排斥态, 1.54, 1.10, 0.93 eV, 相应谐振频率 ω_e为339, 237, 394, 排斥态, 429, 192, 178 cm^-1. 通过求解核运动的薛定谔方程找到了J=0时 LiAl分子7个束缚电子态的振动能级和转动惯量. 关键词： LiAl 光谱常数 势能曲线 振动能级     

弹性力学的无单元Galerkin方法的误差估计

基于移动最小二乘法在Sobolev空间W^k,p(Ω)中的误差估计以及弹性力学问题的变分弱形式中出现的双线性形式的连续性和强制性,研究了弹性力学问题的无单元Galerkin方法的误差分析以及数值解的误差和影响域半径之间的关系,给出了弹性力学问题的无单元Galerkin方法在Sobolev空间中的误差估计定理,并证明了当节点和形函数满足一定条件时该误差估计是最优阶的.从误差分析中可以看出,数值解的误差与权函数的影响域半径密切相关.最后,通过算例验证了结论的正确性. 关键词： 无网格方法 无单元Galerkin方法 弹性力学 误差估计     

密度泛函方法对SiO分子基态（X 1Σ+）势能函数的研究

利用密度泛函B3P86方法,分别选用STO-3G,D95^**,6-311G,6-311++G,6-311++G^**,cc-PVTZ基组对SiO分子基态(X¹Σ⁺)进行结构优化计算.通过比较得出,cc-PVTZ基组为对SiO分子基态(X¹Σ⁺)进行结构优化最优基组的结论.使用密度泛函B3P86方法,选用cc-PVTZ基组进 关键词： B3P86 SiO 势能函数 光谱常数     

A New Finite Volume Element Formulation for the Non-Stationary Navier-Stokes Equations

A semi-discrete scheme about time for the non-stationary Navier-Stokes equations is presented firstly, then a new fully discrete finite volume element (FVE) formulation based on macroelement is directly established from the semi-discrete scheme about time. And the error estimates for the fully discrete FVE solutions are derived by means of the technique of the standard finite element method. It is shown by numerical experiments that the numerical results are consistent with theoretical conclusions. Moreover, it is shown that the FVE method is feasible and efficient for finding the numerical solutions of the non-stationary Navier-Stokes equations and it is one of the most effective numerical methods among the FVE formulation, the finite element formulation, and the finite difference scheme.     

一维双曲守恒律的龙格-库塔控制体积间断有限元方法

给出数值求解一维双曲守恒律方程的新方法——龙格-库塔控制体积间断有限元方法(RKCVDFEM),其中空间离散基于控制体积有限元方法,时间离散基于二阶TVB Runge-Kutta技术,有限元空间选取为分段线性函数空间.理论分析表明,格式具有总变差有界(TVB)的性质,而且空间和时间离散形式上具有二阶精度.数值算例表明,数值解收敛到熵解并且对光滑解的收敛阶是最优的,优于龙格-库塔间断Galerkin方法(RKDGM)的计算结果.     

Two-Level Stabilized Finite Volume Methods for the Stationary Navier-Stokes Equations

In this work, two-level stabilized finite volume formulations for the 2D steady Navier-Stokes equations are considered. These methods are based on the local Gauss integration technique and the lowest equal-order finite element pair. Moreover, the two-level stabilized finite volume methods involve solving one small Navier-Stokes problem on a coarse mesh with mesh size $H$, a large general Stokes problem for the Simple and Oseen two-level stabilized finite volume methods on the fine mesh with mesh size $h$=$\mathcal{O}(H^2)$ or a large general Stokes equations for the Newton two-level stabilized finite volume method on a fine mesh with mesh size $h$=$\mathcal{O}(|\log h|^{1/2}H^3)$. These methods we studied provide an approximate solution $(\widetilde{u}_h^v,\widetilde{p}_h^v)$ with the convergence rate of same order as the standard stabilized finite volume method, which involve solving one large nonlinear problem on a fine mesh with mesh size $h$. Hence, our methods can save a large amount of computational time.     

Unified a Priori Error Estimate and a Posteriori Error Estimate of CIP-FEM for Elliptic Equations

This paper is devoted to a unified a priori and a posteriori error analysis of CIP-FEM (continuous interior penalty finite element method) for second-order elliptic problems. Compared with the classic a priori error analysis in literature, our technique can easily apply for any type regularity assumption on the exact solution, especially for the case of lower $H^{1+s}$ weak regularity under consideration, where 0 ≤$s$≤ 1/2. Because of the penalty term used in the CIP-FEM, Galerkin orthogonality is lost and Céa Lemma for conforming finite element methods can not be applied immediately when 0≤$s$≤1/2. To overcome this difficulty, our main idea is introducing an auxiliary $C^1$ finite element space in the analysis of the penalty term. The same tool is also utilized in the explicit a posteriori error analysis of CIP-FEM.     

A Stabilized Finite Element Method for Non-Stationary Conduction-Convection Problems

This paper is concerned with a stabilized finite element method based on two local Gauss integrations for the two-dimensional non-stationary conduction-convection equations by using the lowest equal-order pairs of finite elements. This method only offsets the discrete pressure space by the residual of the simple and symmetry term at element level in order to circumvent the inf-sup condition. The stability of the discrete scheme is derived under some regularity assumptions. Optimal error estimates are obtained by applying the standard Galerkin techniques. Finally, the numerical illustrations agree completely with the theoretical expectations.     

非饱和水流问题的迎风有限体积元方法及数值模拟

考察非饱和水流问题的模型方程,利用线性迎风有限体积元方法建立非饱和流动的守恒形式,并获得该方法形式为O(Δt+h)的误差估计,最后给出数值模拟.     

局部间断Petrov-Galerkin方法在大气污染模型中的应用

构造数值模拟两类大气污染模型的局部间断Petrov-Galerkin方法.首先通过变量代换将大气污染模型方程转化为与之等价的一阶微分方程组,再利用间断Petrov-Galerkin方法求解微分方程组.该方法既可以选取不同的检验函数和试探函数空间,又可以保持间断Petrov-Galerkin方法的优势.同局部间断有限元方...     

Cell Conservative Flux Recovery and a Posteriori Error Estimate of Vertex-Centered Finite Volume Methods

A cell conservative flux recovery technique is developed here for vertex-centered finite volume methods of second order elliptic equations. It is based on solving a local Neumann problem on each control volume using mixed finite element methods. The recovered flux is used to construct a constant free a posteriori error estimator which is proven to be reliable and efficient. Some numerical tests are presented to confirm the theoretical results. Our method works for general order finite volume methods and the recovery-based and residual-based a posteriori error estimators are the first result on a posteriori error estimators for high order finite volume methods.     

体积约束的非局部扩散问题的加罚有限元方法

针对非齐次和齐次体积约束的非局部扩散问题设计了新的有限元方法——加罚有限元方法,并给出该方法的误差分析.数值算例验证了加罚有限元方法的稳定性和有效性.