Recent advances in electronic structure theory and their influence on the accuracy of ab initio potential energy surfaces

Recent advances in electronic structure theory and the availability of high speed vector processors have substantially increased the accuracy of ab initio potential energy surfaces. The recently developed atomic natural orbital approach for basis set contraction has reduced both the basis set incompleteness and superposition errors in molecular calculations. Furthermore, full CI calculations can often be used to calibrate a CASSCF/MRCI approach that quantitatively accounts for the valence correlation energy. These computational advances also provide a vehicle for systematically improving the calculations and for estimating the residual error in the calculations. Calculations on selected diatomic and triatomic systems will be used to illustrate the accuracy that currently can be achieved for molecular systems. In particular, the F+H2 yields HF+H potential energy hypersurface is used to illustrate the impact of these computational advances on the calculation of potential energy surfaces

Numerical loop quantum cosmology: an overview

A brief review of various numerical techniques used in loop quantum cosmology and results is presented. These include the way extensive numerical simulations shed insights on the resolution of classical singularities, resulting in the key prediction of the bounce at the Planck scale in different models, and the numerical methods used to analyze the properties of the quantum difference operator and the von Neumann stability issues. Using the quantization of a massless scalar field in an isotropic spacetime as a template, an attempt is made to highlight the complementarity of different methods to gain understanding of the new physics emerging from the quantum theory. Open directions which need to be explored with more refined numerical methods are discussed.Comment: 33 Pages, 4 figures. Invited contribution to appear in Classical and Quantum Gravity special issue on Non-Astrophysical Numerical Relativit