SymGrid: a Framework for Symbolic Computation on the Grid

Abstract. This paper introduces the design of SymGrid, a new Grid framework that will, for the first time, allow multiple invocations of symbolic computing applications to interact via the Grid. SymGrid is designed to support the specific needs of symbolic computation, including computational steering (greater interactivity), complex data structures, and domain-specific computational patterns (for irregular parallelism). A key issue is heterogeneity: SymGrid is designed to orchestrate components from different symbolic systems into a single coherent (possibly parallel) Grid application, building on the OpenMath standard for data exchange between mathematically-oriented applications. The work is being developed as part of a major EU infrastructure project.

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

We used Quantum Monte Carlo (QMC) methods to study the polarizability and the quadrupole moment of the ethyne molecule using the Jastrow-Antisymmetrised Geminal Power (JAGP) wave function, a compact and strongly correlated variational ansatz. The compactness of the functional form and the full optimization of all its variational parameters, including linear and exponential coefficients in atomic orbitals, allow us to observe a fast convergence of the electrical properties with the size of the atomic and Jastrow basis sets. Both variational results on isotropic polarizability and quadrupole moment based on Gaussian type and Slater type basis sets are very close to the Lattice Regularized Diffusion Monte Carlo values and in very good agreement with experimental data and with other quantum chemistry calculations. We also study the electronic density along the C 61C and C\u2013H bonds by introducing a generalization for molecular systems of the small-variance improved estimator of the electronic density proposed by Assaraf et al. (Assaraf, R.; Caffarel, M.; Scemama, A. Phys. Rev. E, 2007, 75, 035701)