Computational Materials Science Center

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Research Interests

The goal of the Computational Materials Science Center (CMaSC) is to develop new capabilities for simulation of materials using innovative algorithmic methods for high performance computing. A key component of our industrial development is the ability to invent and design novel materials. Materials research and materials processing cut across almost every sector of worldwide industry, from microelectronics to polymers, from pharmaceuticals to gels, from smart materials such as thermoelectrics to nano-structures, from metals to ceramics, from magnetic clusters to applications in the recording industry.

More specifically the CMaSC is aimed at the development of the next generation of atomistic and quantum mechanical modeling tools for material simulation. A list of subjects under study are:

1. Non-equilibrium molecular dynamics studies of heat transport in disordered binary and ternary alloys. Thermal conductivities. Thermoelectric materials.

2. Cluster stability and frequency studies of typical ceramics and semiconductors. Cluster-assembled materials. Nanoparticles.

3. Cluster-cluster aggregation models as applied to colloids, precipitates, gels, and aerogels. Cellular automata. Fractal materials.

4. Ab-initio reaction paths for the degradation of toxic substances such as nerve agents.

5. Magnetic properties of transition metal clusters, sub-nanometer particles, metallized nanoclusters.

6. Development of many-body potentials for alkali metals, alkaline earths, metals, conductive polymers based on local density calculations of the metal band structure.

7. Desity functional theory calculations of the electronic structure and total energy for superconductivity in metals under pressure.

8. Tight-binding theories for total energy evaluations in binary and tertiary alloys.

9. Coherent potential approximation studies for disordered materials.

10. Applications of (6) through (9) to both metals and semiconductors including perovskites.

11. Fast optimization methods for atomistic studies at multiple length scales such as the Adaptive Tempering Monte Carlo method developed in our center.

12.Interfaces in electronic and structured materials. Quantum transport across interfaces.

13.Atomic transport in titanium aluminides

14.Diffusion mechanisms in binary and ternary alloys.

15. Development of accurate relativistic effective core potentials that include core/valence polarization and correlation.

16. Ab initio relativistic quantum mechanical calculations of structures and electronic states of metal, lanthanide, actinide and post-actinide molecular systems.

17. High-order perturbation theory treatment of anharmonicities and coupling effects in polyatomic vibration-rotation spectra using symbolic mathematical approaches together with large-scale computing.

18. Langevin dynamics for the study of the protein folding transition in a variety of model peptides and proteins.

19. Cheminformatic studies based on the crystal structure of materials.

20. Selected data mining methods such as the Delaunay tessellation for protein structure and topology studies.