Welcome to DHIO/Virtual Engineering Material Modeling Webinar Series.

This webinar will focus on calculation of electronics structure and properties of the material by DFT or First Principle Calculations.

First-Principles (FP) simulations make use the basic laws of quantum mechanics to give an insight of material properties such as electronic, mechanical, magnetic properties without making assumptions in empirical models or using fitting parameters. DFT (Density Functional Theory) calculation is one of the most popular methods in the FP simulation field. Current computational power enables to calculate properties of several hundreds to thousands of atoms with DFT.

The topic planned to cover
– Introduction
– Abinitio methods
– Classical methods
– Density functional theory methods
– Predicting Molecular Geometry
– Calculation of Properties
– Demo – Computer modelling, Running calculation and data visualization

Registration Details : 

Please register for Webinar on Electronic Structure and Properties of Materials by Density Functional Theory (DFT) on Oct 5, 2020 3:00 PM IST at:


After registering, you will receive a confirmation email containing information about joining the webinar.