Variational integrators and time-dependent lagrangian systems

This paper presents a method to construct variational integrators for time-dependent lagrangian systems. The resulting algorithms are symplectic, preserve the momentum map associated with a Lie group of symmetries and also describe the energy variation.Comment: 8 page

Towards a Hamilton-Jacobi Theory for Nonholonomic Mechanical Systems

In this paper we obtain a Hamilton-Jacobi theory for nonholonomic mechanical systems. The results are applied to a large class of nonholonomic mechanical systems, the so-called \v{C}aplygin systems.Comment: 13 pages, added references, fixed typos, comparison with previous approaches and some explanations added. To appear in J. Phys.

The blocks of the Brauer algebra in characteristic zero

We determine the blocks of the Brauer algebra in characteristic zero. We also give information on the submodule structure of standard modules for this algebra

Discrete variational integrators and optimal control theory

A geometric derivation of numerical integrators for optimal control problems is proposed. It is based in the classical technique of generating functions adapted to the special features of optimal control problems.Comment: 17 page

Tulczyjew's triples and lagrangian submanifolds in classical field theories

In this paper the notion of Tulczyjew's triples in classical mechanics is extended to classical field theories, using the so-called multisymplectic formalism, and a convenient notion of lagrangian submanifold in multisymplectic geometry. Accordingly, the dynamical equations are interpreted as the local equations defining these lagrangian submanifolds.Comment: 29 page

Geometric numerical integration of nonholonomic systems and optimal control problems

A geometric derivation of numerical integrators for nonholonomic systems and optimal control problems is obtained. It is based in the classical technique of generating functions adapted to the special features of nonholonomic systems and optimal control problems.Comment: 6 pages, 1 figure. Submitted to IFAC Workshop on Lagrangian and Hamiltonian Methods for Nonlinear Control, Sevilla 200

A new geometric setting for classical field theories

A new geometrical setting for classical field theories is introduced. This description is strongly inspired in the one due to Skinner and Rusk for singular lagrangians systems. For a singular field theory a constraint algorithm is developed that gives a final constraint submanifold where a well-defined dynamics exists. The main advantage of this algorithm is that the second order condition is automatically included.Comment: 22 page

Towards standard methods for benchmark quality ab initio thermochemistry --- W1 and W2 theory

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1) theory, yields a mean absolute error of 0.30 kcal/mol and includes only a single, molecule-independent, empirical parameter. It requires CCSD (coupled cluster with all single and double substitutions) calculations in $spdf$ and $spdfg$ basis sets, while CCSD(T) [i.e. CCSD with a quasiperturbative treatment of connected triple excitations] calculations are only required in $spd$ and $spdf$ basis sets. On workstation computers and using conventional coupled cluster algorithms, systems as large as benzene can be treated, while larger systems are feasible using direct coupled cluster methods. The more rigorous scheme, W2 (Weizmann-2) theory, contains no empirical parameters at all and yields a mean absolute error of 0.23 kcal/mol, which is lowered to 0.18 kcal/mol for molecules dominated by dynamical correlation. It involves CCSD calculations in $spdfg$ and $spdfgh$ basis sets and CCSD(T) calculations in $spdf$ and $spdfg$ basis sets. On workstation computers, molecules with up to three heavy atoms can be treated using conventional coupled cluster algorithms, while larger systems can still be treated using a direct CCSD code. Both schemes include corrections for scalar relativistic effects, which are found to be vital for accurate results on second-row compounds.Comment: J. Chem. Phys., in press; text 30 pages RevTeX; tables 10 pages, HTML and PostScript versions both included Reason for replacement: fixed typos in Table II in proo