RIST Popular Talk - 30 : Electronic structure calculation: A DFT study
Date - 9th August, 2017
INVITATION FOR RIST POPULAR TALK:
You are cordially invited to attend the monthly popular talk series jointly organized by the RESEARCH INSTITUTE OF SCIENCE AND TECHNOLOGY (RIST), IMPHAL & DEPARTMENT OF PHYSICS, MANIPUR UNIVERSITY.
VENUE & DATE:
CONFERENCE HALL, DEPARTMENT OF PHYSICS, MANIPUR UNIVERSITY
Wednesday, 9th August, 2017 at 1.30 p.m.
Topic: Electronic structure calculation: A DFT study
By Dr. B. Indrajit Sharma
Department of Physics, Assam University, Silchar-788011, Assam, India
An experimental material scientist in general uses to search materials which possess required properties as demanded for technological applications. For this, the experimentalist has to repeat preparation/synthesis of the materials and its characterizations to achieve the properties. At the end of the day, we may or may not get the material with the demand properties.
In this context, if we can generate structure of the material computationally and predict the properties using well established solid state theories or models, it will save high cost of the experiments, time and efforts of the researchers. To study the properties of a material, the most important parameter is to get its ground state total energy.
Once ground state energy is determined other properties could be correlated. Theoretically, a material is a large many body problem. Thus solving Schrodinger equation is not so easy. In this situation, Density Functional Theory (DFT) may be used as a tool. In DFT, what we need to calculate is the ground state charge density of the system.
If the ground state charge density of the system is known, then the ground state total energy as a functional of charge density can be determined. Since density is a function of three variables (x, y, z) only, it looks like solving a single particle equation. Hence life is simpler.
This talk will present a few basic concepts of Density Functional theory and will also discuss some results on electronic structure of 2 or 3 compound semiconductors.
(N. Nimai Singh)
Convener,
RIST monthly popular talk series
* This information is sent by N. Nimai Singh who can be contacted at nimai03(AT)yahoo(DOT)com
This Post is webcasted on July 27 2017
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