Samuel B. Trickey
Professor of Physics and Chemistry

Quantum Theory Project
Department of Chemistry and Physics
University of Florida

VOICE: (352) 392-1597

EMAIL: trickey@qtp.ufl.edu

HOMEPAGE: http://www.qtp.ufl.edu/~trickey/

Research Interests

Predictive Calculation of
• structures and properties of Ultra-thin Films and counterpart crystals, with emphasis on surface effects related to chemical bonding in cracking, quantum size effects, and energy deposition by charged particles
• high-pressure behavior of solids, with emphasis on structural phase transitions and energy deposition properties, as well as calibration of embedding potentials for Molecular Dynamics in multi-scale simulations.

Density Functional Theory (DFT)
both time-dependent and time-independent, with emphasis on new formulation of the fundamentals to enable systematic development of approximate functionals

Development of Algorithms for Predictive Simulations of Materials
Detailed DFT calculations are in close collaboration with Dr. Jonathan Boettger (X7, Los Alamos National Lab), the principle developer of the code GTOFF that originated here. Current effort is on SiO2 and Si3N4 , as crystals, ultra- thin films and intercalated with model layers of reactants relevant to cracking. The objective is to provide information on energetics and reactivity indices (e.g., local hardness) for refining the potentials used in molecular dynamics. This work is funded under the NSF KDI project "Multi-scale Simulation Including Chemical Reactivity of Materials Behavior Through Integrated Computational Heirarchies", R. Barlett PI, H-P. Cheng, J.H. Simmons, and S.B. Trickey co-PIs. Algorithmic work recently has been to extend GTOFF to include systems periodic in 1D on the same footing as those periodic in 2D and 3D.

Recent Publications

1. Deformation and Fracture of SiO2 Nanorod, Ting Zhu, Ju Li, Sidney Yip, R.J. Bartlett, S.B. Trickey, and N.H. de Leeuw, Molecular Simulations [accepted]

2. Challenges and State of the Art in Simulation of Chemo-Mechanical Processes, S.B. Trickey and P.A. Deymier, in "Chemical Mechanical Planarization IV" R.L. Opila, C. Reidsema-Simpson, K.B. Sundaram & S. Seal, eds. (The Electrochemical Society, Pennington NJ, 2001), 3-17.

3. Stopping Anisotropy in Molecular Chains, S.P. Apell, J. Aizpurua, Nucl. Inst. Meth. B 164-65, 318-23 (2000)

4. State Energy Functionals and Variational Equations in Density Functional Theory, B. Weiner and S.B. Trickey, J. Molec. Struct. (Theochem) 501-02, 65-83 (2000).

5. Inclusion of Relativistic Effects in Gaussian-basis Density Functional Calculations for Extended Systems, J.C. Boettger and S. B. Trickey, J. Molec. Struct. (Theochem) 501-02, 285-96 (2000).

6. A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry, A. Goerling, S. B. Trickey, P. Gisdakis, and N. Roesch, in Topics in Organometallic Chemistry, vol. 4, P. Hofmann and J. M. Brown, Eds. (Springer Verlag, Heidelberg, 1999) 109-63.