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Presented by Dr. David Reith
Thursday April 22, 2021, 10 AM PDT / 11 AM MDT / 12 PM CDT / 1 PM EDT USA / 7 PM CET
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MedeA VASP offers a straight forward way to set up and run multi-step ab initio calculation protocols using the Vienna Ab-initio Simulation Package (VASP), the world's leading first-principles solid state electronic structure program for solids, surfaces, and interfaces.
In this hands-on training session, Dr. David Reith will demonstrate the intuitive graphical user interface for running advanced ab-initio simulations by:
Calculating the heats of formation of silicon-carbide with various functionals.
Starting with the workhorse PBE DFT functional the level of theory is increased to meta-GGAs, until the highest level of theory, the ACFDT random phase approximation method, is reached. See how the level of theory influences the accuracy of the calculated heats of formation.
Accurately calculating the GaAs band gap.
Learn how modified Becke-Johnson LDA improves upon a DFT functional in predicting the band structure. Add the effect of electron phonon coupling by using the Zacharias-Giustino one-shot displacement pattern method and study the change of the band gap as a function of temperature.
Using MedeA VASP to calculate the color of cadmium selenide and cadmium sulfide
Using modified Becke-Johnson LDA, and analyze optical functions and color spaces in MedeA.
This is followed by a Q&A session.
The Vienna Ab-initio Simulation Package (VASP), the world's leading first-principles solid state electronic structure program, is proven for accuracy and high level of computational robustness. Standard computations such as geometry optimizations and ab initio molecular dynamics simulations are complemented by a wide array of advanced features, such as semi-local and accurate non-local functionals, capture of Van der Waals interactions, collinear and non-collinear magnetism as well as spin-orbit coupling. An extensive list of properties can be calculated without relying on empirical parameters, for instance dielectric and piezoelectric tensors, optical spectra, highly accurate band topology and gaps (GW including electron hole interactions), highly accurate energy and forces with ACDFT-RPA, electric field gradients, NMR chemical shifts, XANES spectra, electron-phonon coupling and many more.