Gustavo Seabra

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Research Interests

Hybrid Quantum Mechanical - Molecular Mechanics (QM/MM) Calculations.

We have been working in the implementation of the SCC-DFTB (Self-Consistent Charge Density Functional Tight Binding)¹ method inside the AMBER program suite.

SCC-DFTB is a semi-empirical method based on a second order expansion of the Density Functional energy on the charge fluctuation. It has been shown to provide results comparable in accuracy to full DFT or ab-initio MP2 calculations using large basis sets. Furthermore, due to its semi-empirical nature, it is applicable to systems much larger in size.

¹ For more details about the SCC-DFTB method, see:

• M. Elstner, D. Porezag, G. Jungnickel, Th. Frauenheim, S. Suhai, G. Seifert, Mat. Res. Soc. Proc., 491, 131 (1998)
• Second-order selfconsistent charge extension, SCC-DFTB

Electron Propagator Theory Calculations of Photoelectron Spectra.

This was the topic of my Ph.D. research. You can get a copy of my dissertation here (pdf, 3.9 MB).

Last modified: Thursday, November 10, 2005
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