Abstract:
Electronic structure calculations based on Kohn-Sham density functional theory (DFT)
are thus far proved to be a widely popular and highly successful theory in condensed matter
physics and materials science. DFT has shown unprecedented accuracy in predicting
and explaining the macroscopic as well as microscopic properties of materials in the bulk
form, surfaces and interfaces, which are quantitatively comparable to the experimental
measurements. With the predictive capability of DFT along with advances in supercomputing
resources, a large number materials can be screened to find the required properties,
thereby reducing the efforts of experimentalists and making research and scientific
exploration of materials cost-effective. Novel materials and their exotic properties can
be predicted within DFT. While some of the predictions can be readily realized within
the laboratory, some of them may not be feasible in immediate experimental realization
within the existing experimental capabilities. This confidence, flexibility and success of
DFT stem from its ability to compute properties of materials with no adjustable parameters.
Properties of condensed phases of matters are characterized by arrangements of the
electrons, their interaction among theM.S.elves and with ions.
