Benjamin Hourahine, January 9, 2015

Theoretical Chemistry Colloquium

January 9, 2015 (Fri), 13:00-14:00

RCMS, 2nd floor, Chemistry Gallery

Density-functional based tight-binding method for exotic systems

Lecturer Dr. Benjamin Hourahine
Department of Physics University of Strathclyde Glasgow,
Scotland, U.K.

 

Abstract: Thesemi-empirical density-functional tight-binding (DFTB) method is particularly well know for its applications to organic and biomolecular systems, as a fast replacement for density functional theory. Instead I will discuss some of the more unusual systems for which DFTB has been recently extended to treat, including cases where spin-orbit or electron correlation become important, or where the geometry of the system is more exotic (irrational helices, or weak magnetic fields for periodic boundaries)

 

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