Research Projects

Faculty, postdocs and graduate students affiliated with the CSC undertake research in a wide variety of disciplines, ranging from computational mathematics and statistics to engineering and particle physics. In these areas, CSC researchers utilize high-performance computational resources in the analysis of large data sets, the simulation of complex physical phenomena, and the optimization of complicated engineering systems.

Projects in Scientific Computation

CSC researchers undertake research in a wide variety of disciplines, ranging from computational mathematics and statistics to engineering and particle physics.

Specific projects include:

Publicly-Available Research Software

Members of the SMU Center for Scientific Computation are involved in a number of projects aimed at public dissemination of research software. Some of these software packages are linked below:

Project Description Member
ARKode Additive Runge-Kutta solvers for Ordinary Differential Equations Reynolds
BIPB Boundary Integral Poisson-Boltzmann Solvers Geng
Enzo Astrophysical Adaptive Mesh Refinement Reynolds
HYPRE High Performance Preconditioners Lee
RKLab Matlab suite of adaptive Runge-Kutta solvers Reynolds
SUNDIALS SUite of Nonlinear Differential and ALgebraic Solvers Reynolds

Publications

  1. I. T. Iliev, D. Whalen, G. Mellema, K. Ahn, S. Baek, N. Y. Gnedin, A. V. Kravtsov, M. Norman, M. Raicevic, D. R. Reynolds, D. Sato, P. R. Shapiro, B. Semelin, J. Smidt, H. Susa, T. Theuns, and M. Umemura. Cosmological Radiative Transfer Comparison Project - II. the Radiation-hydrodynamic Tests. MNRAS, 400:1283–1316, December 2009.
  2. K. C. Stein. Complete Radiation Boundary Conditions: Corner and Edge Closure Conditions. PhD thesis, Southern Methodist University, Dallas, December 2012.
  3. H. C. Tiedeman. Multilevel Schur Complement Preconditioning for Multi-physics Simulations. PhD thesis, Southern Methodist University, Dallas, Septeber 2012.
  4. Daniel R. Reynolds, Ravi Samtaney, and Hilari C. Tiedeman. A Fully Implicit Newton–Krylov–Schwarz Method for Tokamak Magnetohydrodynamics: Jacobian Construction and Preconditioner Formulation. Computational Science & Discovery, 5(1):014003, 2012.
  5. Daniel R. Reynolds and Ravi Samtaney. Sparse Jacobian Construction for Mapped Grid Visco–Resistive Magnetohydrodynamics. In Shaun Forth, Paul Hovland, Eric Phipps, Jean Utke, and Andrea Walther, editors, Recent Advances in Algorithmic Differentiation, volume 87 of Lecture Notes in Computational Science and Engineering, pages 11–21. Springer Berlin Heidelberg, 2012.
  6. Wenli Zou, Robert Kalescky, Elfi Kraka, and Dieter Cremer. Relating Normal Vibrational Modes to Local Vibrational Modes With the Help of an Adiabatic Connection Scheme. J. Chem. Phys., 137:084114, 2012.
  7. Wenli Zou, Robert Kalescky, Elfi Kraka, and Dieter Cremer. Relating Normal Vibrational Modes to Local Vibrational Modes: Benzene and Naphthalene. J. Mol. Model., 19:2865–2877, 2012.
  8. R Kalescky, W Zou, E Kraka, and D Cremer. Local Vibrational Modes of the Water Dimer – Comparison of Theory and Experiment. Chem. Phys. Lett., 554:243–247, 2012.
  9. Robert Kalescky, Elfi Kraka, and Dieter Cremer. Identification of the Strongest Bonds in Chemistry. J. Phys. Chem. A, 117:8981–8995, 2013.
  10. R Kalescky, E Kraka, and D Cremer. Local Vibrational Modes of the Formic Acid Dimer – the Strength of the Double Hydrogen Bond. Mol. Phys., 111:1497–1510, 2013.
  11. R Kalescky, W Zou, E Kraka, and D Cremer. Vibrational Properties of the Isotopomers of the Water Dimer Derived from Experiment and Computations. Aust. J. Chem., 67:426–434, 2013.
  12. Robert Kalescky, Wenli Zou, Elfi Kraka, and Dieter Cremer. Quantitative Assessment of the Multiplicity of Carbon–Halogen Bonds: Carbenium and Halonium Ions with F, Cl, Br, and I. J. Phys. Chem. A, 118:1948–1963, 2014.
  13. Robert Kalescky, Elfi Kraka, and Dieter Cremer. Are Carbon-halogen Double and Triple Bonds Possible? Int. J. Quantum Chem., 114:1–13, 2014.
  14. Robert Kalescky, Elfi Kraka, and Dieter Cremer. New Approach to Tolman’s Electronic Parameter Based on Local Vibrational Modes. Inorg. Chem., 53:478–495, 2014.
  15. Robert Kalescky, Elfi Kraka, and Dieter Cremer. Description of Aromaticity with the Help of Vibrational Spectroscopy: Anthracene and Phenanthrene. J. Phys. Chem. A, 118:223–237, 2014.
  16. Robert Kalescky, Elfi Kraka, and Dieter Cremer. Accurate Determination of the Binding Energy of the Formic Acid Dimer: the Importance of Geometry Relaxation. J. Chem. Phys., 140:084315, 2014.
  17. R. Kalescky. Description of the Strength of Chemical Bonds Utilizing Local Vibrational Modes. PhD thesis, Southern Methodist University, Dallas, January 2014.
  18. Robert Kalescky, Jin Liu, and Peng Tao. Identifying Key Residues for Protein Allostery through Rigid Residue Scan. J. Phys. Chem. A, 119:1689–1700, 2015.