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Quantum Espresso
Quantum Simulation and Computational Materials Science
11 - 16 Dec 2023
Day 1
09.00 pm IST
Introduction to DFT
The Schrodinger equation
Non-interacting systems
Self-consistent field
Day 2
09.00 pm IST
Introduction to quantum espresso
Kohn-Sham DFT
Exchange-correlation functional
Total energy calculation
Day 3
09.00 pm IST
Installing Quantum espresso
Installing QE and supporting software
Virtual box approach and Quantum-mobile
Day 4
09.00 pm IST
Basic Parameters
Total energy and SCF calculation.
Plane wave cut-off energy.
k-point optimization.
Atomic position optimization.
Unit cell optimization.
Pseudopotential
Smearing function
Day 5
09.00 pm IST
Plot band structure and density of states
Graphene
MoS2
Bilayer
Strain
Day 6
09.00 pm IST
Projected Band structure and density of states
Hetrostructure
Projected Bandstructure
Projected Dos
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