Kurt Glaesemann, Ph.D.
Senior Research Scientist II
Richland, WA 99352
USA
Phone: (509) 371-6165
Fax: (509) 371-6110
URL: http://emslbios.pnl.gov/id/glaesemann_kr
Organization
WR Wiley Environmental Molecular Sciences Laboratory, MSCF Visualization & User Services
Current Activities and Projects
EMSL/MSCF Point of Contact for Computational Grand Challenge and Science Theme proposals
Parallel programming and parallel optimization
Development of new chemical models in the condensed and gas phase
Research Interests
Computational chemistry using primarily NWChem
Scientific software development
Modeling and simulation
Past Experience
Principal Investigator of the Cheetah thermochemical code (Lawrence Livermore National Laboratory)
Contributor to the ALE3D and ARES hydrodynamic codes (Lawrence Livermore National Laboratory)
Developer of the Fireball DFT code (University of Utah)
Developer of the GAMESS electronic structure code (Iowa State University)
Education
Ph.D., Physical Chemistry under Mark Gordon, Iowa State University, Ames, IA, 1998
B.S., Chemistry,Northeast Missouri State University, Kirksville, MO, 1993
Awards, Honors, & Appointments
Harold C. Graboske, Jr. Award for Excellence in Post-Doctoral Research, 2002
NSF CISE Postdoctoral Fellow, 1999-2000
GAANN fellow, 1993-1995
Outstanding Senior in Chemistry and graduated summa cum laude, 1993
Selected Publications
Energetic Materials and Shock Physics
K.R. Glaesemann and L.E. Fried, "Improved Wood-Kirkwood detonation chemical kinetics", Theo. Chim. Acta, in Press (2008).
E.J. Reed, M.R. Manaa, L.E. Fried, K.R. Glaesemann, and J.D. Joannopoulos, "A transient semimetallic layer in detonating nitromethane", Nature Physics, 4(1), 72-76 (2008).
S. Bastea, K.R. Glaesemann, and L.E. Fried, "Equation of state for high explosives detonation products with explicit polar and ionic species", Proc. of the 13th Symp. (Int.) on Detonation, July 23–28, 2006, Norfolk, VA, 1137-1143 (2007).
P.A. Vitello, L.E. Fried, K.R. Glaesemann and P.C. Souers, "Kinetic Modeling of Slow Energy Release in Non-Ideal Carbon Rich Explosives", Proc. of the 13th Symp. (Int.) on Detonation, July 23–28, 2006, Norfolk, VA, 465-475 (2007).
K.R. Glaesemann and L.E. Fried, "Recent Advances in Modeling Hugoniots with Cheetah", AIP Conference Proceedings, 845(1), 515-518 (2006).
J.P. Lewis, K.R. Glaesemann, K. VanOpdorp, and G.A. Voth, "Ab Initio Calculations of Reactive Pathways for alpha-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (alpha-HMX)", J. Phys. Chem. A, 104, 11384-11389 (2000).
Path Integral Monte Carlo
K.R. Glaesemann and L.E. Fried, "Quantitative molecular thermochemistry based on path integrals", J. Chem. Phys. 123, 034103 (2005).
K.R. Glaesemann and L.E. Fried, "A path integral approach to molecular thermochemistry", J. Chem. Phys., 118, 1596-1603 (2003).
K.R. Glaesemann and L.E. Fried, "Improved heat capacity estimator for path integral simulations", J. Chem. Phys., 117, 3020-3026 (2002).
K.R. Glaesemann and L.E. Fried, "An improved thermodynamic energy estimator for path integral simulations", J. Chem. Phys., 116, 5951-5955 (2002).
General Electronic Structure
S.D. Shellman, J.P. Lewis, K.R. Glaesemann, K. Sikorski, and G.A. Voth, "Massively parallel linear-scaling algorithm in the ab initio tight-binding FIREBALL method", J. Comput. Phys. 188, 1-15 (2003).
J.P. Lewis, K.R. Glaesemann, G.A. Voth, J. Fritsch, A.A. Demkov, J. Ortega, and O.F. Sankey, "Further developments in the local-orbital density-functional-theory tight-binding method", Phys. Rev. B, 64, 195103 (10 pages) (2001).
K.R. Glaesemann, M.S. Gordon, and H. Nakano, "A Study of FeCO+ with Correlated Wavefunctions", Phys. Chem. Chem. Phys., 1, 967-975 (1999).
M.S. Gordon, M.W. Schmidt, G.M. Chaban, K.R. Glaesemann, W.J. Stevens, and C. Gonzalez, "A Natural Orbital Diagnostic for Multiconfigurational Character in Correlated Wavefunctions", J. Chem. Phys., 110, 4199-4207 (1999).
Grid-Free Density Functional Theory
K.R. Glaesemann and M.S. Gordon, "Auxiliary basis sets for grid-free density functional theory", J. Chem. Phys., 112, 10738-10745 (2000).
K.R. Glaesemann and M.S. Gordon, "Evaluation of Gradient Corrections in Grid-Free Density Functional Theory", J. Chem. Phys., 110, 6580-6582 (1999).
K.R. Glaesemann and M.S. Gordon, "Investigation of a Grid-Free Density Functional Theory (DFT) Approach", J. Chem. Phys., 108, 9959-9969 (1998).
