Saddle point localization of molecular wavefunctions

Saddle point localization of molecular wavefunctions

The quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the ...

SADDLE POINT VARIATIONAL METHOD FOR DIRAC CONFINEMENT

A saddle point variational (SPV ) method was applied to the Dirac equation as an example of a fully relativistic equation with both negative and positive energy solutions. The effect of the negative energy states was mitigated by maximizing the energy with respect to a relevant parameter while at the same time minimizing it with respect to another parameter in the wave function. The Cornell pot...

Saddle-Point Dynamics: Conditions for Asymptotic Stability of Saddle Points

This paper considers continuously differentiable functions of two vector variables that have (possibly a continuum of) min-max saddle points. We study the asymptotic convergence properties of the associated saddle-point dynamics (gradient-descent in the first variable and gradientascent in the second one). We identify a suite of complementary conditions under which the set of saddle points is a...

Maxima to Saddle-point Problems

Generalized iterative methods for solving double saddle point problem

In this paper, we develop some stationary iterative schemes in block forms for solving double saddle point problem. To this end, we first generalize the Jacobi iterative method and study its convergence under certain condition. Moreover, using a relaxation parameter, the weighted version  of the Jacobi method together with its convergence analysis are considered. Furthermore, we extend a method...