The large finite element global stiffness matrix is an algebraic, discreet, even-order, differential operator of zero row sums. Direct application of the, practically convenient, readily applied, Gershgorin’s eigenva...The large finite element global stiffness matrix is an algebraic, discreet, even-order, differential operator of zero row sums. Direct application of the, practically convenient, readily applied, Gershgorin’s eigenvalue bounding theorem to this matrix inherently fails to foresee its positive definiteness, predictably, and routinely failing to produce a nontrivial lower bound on the least eigenvalue of this, theoretically assured to be positive definite, matrix. Considered here are practical methods for producing an optimal similarity transformation for the finite-elements global stiffness matrix, following which non trivial, realistic, lower bounds on the least eigenvalue can be located, then further improved. The technique is restricted here to the common case of a global stiffness matrix having only non-positive off-diagonal entries. For such a matrix application of the Gershgorin bounding method may be carried out by a mere matrix vector multiplication.展开更多
In this article, we analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of ...In this article, we analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of minimization of the corresponding functionals, constrained by orthogonality conditions. We exploit the geometry of the admissible manifold, i.e., the invariance with respect to unitary transformations, to reformulate the problem on the Grassmann manifold as the admissible set. We then prove asymptotical linear convergence of the algorithms under the condition that the Hessian of the corresponding Lagrangian is elliptic on the tangent space of the Grassmann manifold at the minimizer.展开更多
文摘The large finite element global stiffness matrix is an algebraic, discreet, even-order, differential operator of zero row sums. Direct application of the, practically convenient, readily applied, Gershgorin’s eigenvalue bounding theorem to this matrix inherently fails to foresee its positive definiteness, predictably, and routinely failing to produce a nontrivial lower bound on the least eigenvalue of this, theoretically assured to be positive definite, matrix. Considered here are practical methods for producing an optimal similarity transformation for the finite-elements global stiffness matrix, following which non trivial, realistic, lower bounds on the least eigenvalue can be located, then further improved. The technique is restricted here to the common case of a global stiffness matrix having only non-positive off-diagonal entries. For such a matrix application of the Gershgorin bounding method may be carried out by a mere matrix vector multiplication.
基金supported by the DFG SPP 1445:"Modern and universal first-principles methods for many-electron systems in chemistry and physics" and the EU NEST project BigDFT.
文摘In this article, we analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, from the viewpoint of minimization of the corresponding functionals, constrained by orthogonality conditions. We exploit the geometry of the admissible manifold, i.e., the invariance with respect to unitary transformations, to reformulate the problem on the Grassmann manifold as the admissible set. We then prove asymptotical linear convergence of the algorithms under the condition that the Hessian of the corresponding Lagrangian is elliptic on the tangent space of the Grassmann manifold at the minimizer.
