Ida Beck Nielsen

I am a quantum chemist in the SNL/CA High Performance Computing and Networking group. My research focuses on application and development of ab initio quantum chemistry methods.

Some Current Research Projects

Linear Scaling Coupled-Cluster Methods
The Massively Parallel Quantum Chemistry (MPQC) Program
Accurate Prediction of Heats of Formation for Transition Metal Compounds

Some Previous Work

We have recently completed a study of stacked uracil dimers, providing accurate predictions for structures and binding energies. These quantities were computed at the CCSD(T) and MP2 levels of theory using very large high-quality basis sets with up to 2020 basis functions. The computations were carried out with our parallel program suite MPQC on the ASCI White computer at Lawrence Livermore National Laboratory.

Publications

Contact Information

Ida Beck Nielsen
Sandia National Laboratories
MS 9158, P.O. Box 969
Livermore, CA 94551
E-mail: ibniels@sandia.gov
Tel: (925)294-2522
Fax: (925)294-2776