The main research interests of the ESG are the electronic, magnetic, optical, vibrational, and structural properties of ordered and disordered solids.  We use first-principles calculations based on density functional theory as the primary vehicle for our research with support from molecular dynamics and other methods.  The orthogonalized linear combination of atomic orbitals (OLCAO) method is the main computational code used by the ESG.  Our repertoire of techniques include materials characterization via spectroscopic calculations, determination of mechanical and elastic properties by ab initio modeling, and calculation of the transport properties of complex ceramics with the help of molecular dynamic simulations.  We also actively pursue the development of robust, accurate, and efficient computational methods with unique predictive power.  In recent years, significant effort has been focused on the following systems:

• Advanced ceramic materials and their microstructures and defects;

• Modeling of grain boundary structures in alumina and the effect of impurity doping;

• Interfaces between crystalline and amorphous materials such as intergranular glassy thin films in polycrystalline ceramics;

• Dilute magnetic semiconductors and ferromagnetic half-metals;

• Spinel nitrides and other advanced nitrides;

• Bioceramics such as hydroxyapatite, metal-substituted apatites, and apatite / water interfaces;

• Complex biomolecules such as Vitamin B12, DNA, and ferrocene peptides;

• Transition metal ions in insulators;

• Lithium battery materials such as LiFePO4;