My principal research tool is density functional theory (DFT), which I use in both quantum chemical (Gaussian-orbital based) and condensed matter physics (planewave/pseudopotential) formulations. I am using these methods primarily to understand atomic structure, thermodynamics and chemical reaction dynamics. Additionally, I have begun to employ kinetic Monte Carlo (KMC) models (which take DFT reaction barriers as input) to describe dynamical surface processes at longer time- and length-scales relevant to experiment.

Find below an enumeration of the softwares (DFT and other) that I commonly use in my research:

This is a very capable plane-wave pseudopotential DFT code which I have recently begun using. VASP plays a pivotal role in our current work on the SrTiO3 surfaces. I have also begun using it to investigate the electronic structure of extended defects in Sn-doped and Sn/Zn-codoped indium oxide as well as simple substitution defects in Apatite minerals.

Is probably THE ab-inito software for molecules, molecular reactions, spectroscopy and energetics. I use this software quite extensively in my research of the surface chemistry of PH3 on Si(001). I worked with Gaussian also during my graduate studies, in particular, in my work on the spectroscopy of the BCl2 molecule.

GULP is excellent software for atomistic (empirical) potential modeling. Most of my research on the ITO defects was carried with this code. I am presently using GULP to study the formation of amorphous oxide phases, simulating the processes that occur during the growth of thin-film materials by physical vapor deposition. Find out more about GULP here.

This is a software that I developed during my PhD and for a few years thereafter: DACDVM is an O(N)-scaling density functional code written in C/C++ that implements Yang's Divide-and-Conquer (DAC) in the framework of the discrete variational method (DVM) [details here and in my PhD-Thesis]. I have used this code in the past to compute partial atomic charges, bond populations, densities of state for a given structure (an example is my now-not-so-recent-anymore work on the NiO(111) surface). Presently, the DACDVM code is no longer maintained (this absorbing too much of my time); its main object-library however continues to be used for other programming projects. I may at some point decide to pick up development on DACDVM again.