Curtis Janssen's Home Page

Contact Information

• Email: cljanss@sandia.gov
• Phone: +1 (925)294-1509

Projects

• The Massively Parallel Quantum Chemistry Program uses SC to implement quantum chemistry methods on distributed memory massively parallel machines.
• Investigation of low-cost high-performance computing technology.
• Performance optimization for scientific applications.
• Use of hybrid programming models (threading, message passing, and RDMA) to achieve higher performance from parallel scientific applications.
• The Scientific Computing Toolkit (SC) is a library of classes for implementing scientific programs in C++, with support for massively parallel machines.
• The Second Quantization Symbol Manipulator derives equations using the second quantization formalism.

Recent Publications

• T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King, M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny, W. D. Allen, "PSI3: An Open-Source Ab Initio Electronic Structure Package", J. Comput. Chem., submitted (2006).
• C. L. Janssen, J. P. Kenny, I. M. B. Nielsen, M. Krishnan, V. Gurumoorthi, E. F. Valeev, T. L. Windus, "Enabling new capabilities and insights from quantum chemistry by using component architectures", J. Phys.: Conf. Ser., 46, 220-228 (2006). This article is available online.
• J. P. Kenny, S. J. Benson, Y. Alexeev, J. Sarich, C. L. Janssen, L. C. McInnes, M. Krishnan, J. Nieplocha, E. Jurrus, C. Fahlstrom, T. L. Windus, ``Component-Based Integration of Chemistry and Optimization Software'', J. Comput. Chem., 25, 1717 (2004).
• E. F. Valeev, C. L. Janssen, ``Second-order Møller-Plesset theory with linear R12 terms (MP2-R12) revisited: auxiliary basis set method and massively parallel implementation'', J. Chem. Phys., 121, 1214 (2004).
• I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf, ``Ab Initio Predictions for Thermochemical Parameters for Tin-Oxygen Compounds'', J. Phys. Chem. A, 107, 5122 (2003).
• M. L. Leininger, I. M. B. Nielsen, M. E. Colvin, and C. L. Janssen, ``Complete Basis Set MP2 Binding Energies for Stacked Uracil Dimers'', J. Phys. Chem. A, 106, 3850 (2002).
• I. M. B. Nielsen, S. L. Zou, J. M. Bowman, and C. L. Janssen, ``Characterization of the Sulfur Fluoride Radical in the Ground Electronic State'', Chem. Phys. Lett., 352, 26 (2002).
• I. M. B. Nielsen and C. L. Janssen, ``A Novel Pseudospectral Fourier Method for Solving Poisson's Equation for a Solute in a Non-Uniform Dielectric'', Comp. Phys. Comm., 136, 29 (2001).
• M. L. Leininger, I. M. B. Nielsen, T. D. Crawford, and C. L. Janssen, ``A New Diagnostic for Open-Shell Coupled-Cluster Theory'', Chem. Phys. Lett. 328, 431 (2000).
• I. M. B. Nielsen and C. L. Janssen, ``Multi-Threading: A New Dimension to Massively Parallel Scientific Computation'', Comp. Phys. Comm., 128, 238, (2000).
• All publications