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                    Density Functional Theory for Heterogeneous Catalysis
                    MHRD Scheme on Global Initiative of Academic Networks
                   GIAN
In Association with
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Global Initiative of Academic Networks


Lecture Schedule


Duration: August 06, 2018- August 11, 2018 (6 days; Lectures, Tutorials on first 5 days and examination on last day)
Date of Examination: August 11, 2018



Day 1: Schedule


Lecture 1: Overview of Heterogeneous Catalysis
Venue: E-classroom, Centre for Educational Technology (CET)
Lecture 2: Microkinetic Modeling
Venue: E-classroom, CET



Day 2: Schedule


Lecture 3: Density Functional Theory (DFT): Schrödinger equation, Electron density, Hohenberg-Kohn theorems, Kohn-Sham approach, Exchange-correlation functionals
Venue: E-classroom, Centre for Educational Technology (CET)
Lecture 4: DFT calculations using the CP2K software package
Venue: E-classroom, CET
Tutorial 1: Introduction to Basic Linux commands
Venue: E-classroom, CET
Tutorial 2: Setting up basic DFT calculations using the CP2K software package, Optimizing geometry of simple molecules
Venue: E-classroom, CET



Day 3: Schedule


Lecture 5: Local density approximation (LDA), Generalized gradient approximation (GGA), Hybrid functionals, Geometry optimization
Venue: E-classroom, CET
Lecture 6: Vibrational frequencies, Solid surfaces, Adsorption energies, Rates of chemical processes (Nudged elastic band method)
Venue: E-classroom, Centre for Educational Technology (CET)
Tutorial 3: Setting up DFT calculations on solid surfaces, Adsorption energy of molecules on solid surfaces, Chemical reactions: Locating transition state and reaction pathways
Venue: E-classroom, CET



Day 4: Schedule


Lecture 7: Molecular Dynamics (MD): Classical molecular dynamics in microcanonical and canonical ensembles, Ab initio molecular dynamics/Car-Parrinello molecular dynamics (CPMD)
Venue: E-classroom, Centre for Educational Technology (CET)
Tutorial 4: Ab initio molecular dynamics using CP2K and Reforming reaction of metal catalysts: Binding energy, Reaction pathway, Solvation and coverage effects on the binding energies
Venue: E-classroom, CET



Day 5: Schedule


Lecture 8: Reforming reaction of metal catalysts: Binding energy, Reaction pathway, Transition states. Applications: DFT calculations in catalysis, Reforming reactions
Venue: E-classroom, Centre for Educational Technology (CET)
Review Lecture and Discussion Session
Venue: E-classroom, CET