Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior

A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P, Q, G) or even three-index (T1, T2) conditions [H. van Aggelen et al., Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of BeB+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed.Comment: published version;added reference

Differential-Algebraic Equations and Beyond: From Smooth to Nonsmooth Constrained Dynamical Systems

The present article presents a summarizing view at differential-algebraic equations (DAEs) and analyzes how new application fields and corresponding mathematical models lead to innovations both in theory and in numerical analysis for this problem class. Recent numerical methods for nonsmooth dynamical systems subject to unilateral contact and friction illustrate the topicality of this development.Comment: Preprint of Book Chapte

Functional Inequalities: New Perspectives and New Applications

This book is not meant to be another compendium of select inequalities, nor does it claim to contain the latest or the slickest ways of proving them. This project is rather an attempt at describing how most functional inequalities are not merely the byproduct of ingenious guess work by a few wizards among us, but are often manifestations of certain natural mathematical structures and physical phenomena. Our main goal here is to show how this point of view leads to "systematic" approaches for not just proving the most basic functional inequalities, but also for understanding and improving them, and for devising new ones - sometimes at will, and often on demand.Comment: 17 pages; contact Nassif Ghoussoub (nassif @ math.ubc.ca) for a pre-publication pdf cop

Variational Inequality Approach to Stochastic Nash Equilibrium Problems with an Application to Cournot Oligopoly

In this note we investigate stochastic Nash equilibrium problems by means of monotone variational inequalities in probabilistic Lebesgue spaces. We apply our approach to a class of oligopolistic market equilibrium problems where the data are known through their probability distributions.Comment: 19 pages, 2 table