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.

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

Specific projects include:

- Numerical simulation of mass momentum and energy transport phenomena using h/p finite element, Monte Carlo, and molecular dynamics simulations (Beskok)
- Integrated photonics modeling based on FDTD methods; coupled optical sensor and mechanical flexing models for neuro-photonics; simulation of photonic bandgap crystals (Christensen/Huntoon)
- Computational and Theoretical Chemistry (CATCO, Cremer/Kraka)
- Simulation of multi-phase flow and heat transfer in deforming porous media; multi-scale multi-physics modeling of the static and dynamic response of soil systems; computational geomechanics; modeling of flood-induced failure of levee systems; static and dynamic soil-foundation-structure interaction (El Shamy)
- Simulation of solid and structural mechanics, multi-scale materials modeling, micro- and nano-mechanics, higher-order continuum theories, tramautic brain injury, mechanics of soft materials, 3-D printed materials, indentation/contact mechanics, impact mechanics, metamaterials (Gao)
- Numerical methods for structural biology; interface and boundary integrals methods for three-dimensional PDEs (Geng)
- Radiation boundary conditions for wave propagation (Hagstrom)
- Methods for modeling heat transfer and fluid flow in complex materials and porous media (Lage)
- Multigrid methods for large-scale linear systems (Lee)
- Development of new computational methodologies to understand allosteric pathways and to identify allosteric sites of proteins; Design of allosteric drugs for neurodegenerative diseases; Exploration of neurotransmitter release mechanism using molecular dynamics simulations (Liu)
- Preprocessing of gene expression microarrays; detecting gene enrichment in biological pathways; analysis of high-throughput gene sequencing experiments; metagenomics; combining data from more than one high-throughput assay (McGee)
- Determinants of Long-Run Development – the effect of geography, culture, institutions, and human traits on economic development, and analysis of genetic data to better understand the relation between culture and economic development. Utilizes HPC to analyze large optimization problems and generate statistics based on Geographical Information Systems (GIS) (Özak)
- Complexity Economics – the dynamics of economies with heterogeneous boundedly rational agents. Utilizes HPC to model the dynamics of these agents and the economies in which they live across time to better understand the implications of bounded rationality and the emergent properties of economic complexity (Özak)
- Adaptive time integration for multi-rate systems of ordinary differential equations (Reynolds)
- Large scale solvers for fusion energy and core-collapse supernovae (Reynolds)
- Multi-scale, multi-physics modeling and simulation of cosmic reionization (Reynolds)
- Simulation of particle collider physics (Sekula)
- Free energy calculations for chemical reactions and biological processes (Tao)
- Ultrahigh resolution micro finite element modeling of trabecular bone fracture (Tong)
- Multiple drug resistance problems in cancer chemotherapies and HIV-AIDS (Wise)
- Mechanistic studies on the ATP synthase – the world’s most powerful rotary motor (Wise)
- Fluid dynamics of insect flight, turbulence control, supersonic and hypersonic turbulence, and two-fluid flows (Xu)
- Computational nano mechanics in electronic materials (You)
- Numerical simulation of complex coupled (multi-component, multi-physics) problems which are governed by nonlinear partial differential equations. In particular, Poroelasticity (the interaction of a fluid and fluid saturated, elastic porous media) and Magnetohydrodynamics (the interaction of an electrically conducting fluid and an electromagnetic field). Such problems arise in geoscience, metallurgy, and energy technologies. (Meir)

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 |

- 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. - K. C. Stein.
*Complete Radiation Boundary Conditions: Corner and Edge Closure Conditions*. PhD thesis, Southern Methodist University, Dallas, December 2012. - H. C. Tiedeman.
*Multilevel Schur Complement Preconditioning for Multi-physics Simulations*. PhD thesis, Southern Methodist University, Dallas, Septeber 2012. - 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. - 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. - 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. - 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. - 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. - Robert Kalescky, Elfi Kraka, and Dieter Cremer. Identification of the Strongest Bonds in Chemistry.
*J. Phys. Chem. A*, 117:8981–8995, 2013. - 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. - 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. - 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. - Robert Kalescky, Elfi Kraka, and Dieter Cremer. Are Carbon-halogen Double and Triple Bonds Possible?
*Int. J. Quantum Chem.*, 114:1–13, 2014. - 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. - 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. - 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. - R. Kalescky.
*Description of the Strength of Chemical Bonds Utilizing Local Vibrational Modes*. PhD thesis, Southern Methodist University, Dallas, January 2014. - 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.