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A student who completes this course should be able to:
Module-I
Models of Molecular Interactions:
Model Van der Waals interaction potentials between neutral atoms and molecules: The Lennard-Jones potential, Other Van der Waals Interactions: the Buckingham Potential, the Stockmayer Potential
Practice (1 hour sessions):
Module-2
Molecular Dynamics
Molecular Dynamics theory and numerical implementation, Statistical Ensembles and Molecular Dynamics, Diffusion and Osmosis.
Practice (1 hour sessions):
4. Thermodynamics of a Real Gas using LJ potential using Python
5. Introduction to Molecular Dynamics in LAMMPS; Visualization using OVITO & VMD
6. Simulation of Diffusion in LAMMPS
7. Simulation of Osmosis using LAMMPS
Module-3
Monte Carlo Methods
Monte Carlo Simulations, Metropolis algorithm, 2D Ising Model and its simulation, Phase Transitions, Monte Carlo Grand Canonical (MCGC) simulation of Lennard Jones (LJ) Fluid Flow and Heat Transfer
Practice (1 hour sessions):
8. Introduction to Monte-Carlo-Metropolis Algorithm: Python Implementation
9. Simulation of 2D-Ising Model using Monte-Carlo-Metropolis algorithm
10. Simulation 0f Phase Transitions Using LAMMPS
11. Simulation of Lennard-Jones (LJ) Fluid Flow Using LAMMPS
12. Thermal Conductivity and Viscosity simulation using LAMMPS
Module-4
Hartree Fock Methods:
The Variational Principle, The Hartree Approximation, The Hartree-Fock Approximation, Electron Density Distribution in Many-Electron atoms and simple Di-atomic molecules, Beyond HF Theory: Coupled Cluster Approximation
Practice: (1 hour)
13. Introduction to Hartree Fock Implementation in Python
14. Creation of data files and running the HF code
15. Electron Density Distribution in H, He, Li atoms
16. Electron Density Distribution in simple diatomic molecules: H2, N2, O2, CO
Module-5
Density Functional Theory-I
Introduction to Density Functional Theory, The Hohenberg-Kohn Theorems, The Kohn-Sham Theory, Numerical Implementation
Module-6
Extensions of Density Functional Theory
The Local Density Approximation (LDA), The Generalized Gradient Approxiamtion (GGA) , Meta GGA, Adiabatic Connctions-Hybrid Orbitals, Perdew–Burke-Ernzerhof (PBE) Approximation, the Born-Oppenheimer Molecular Dynamics (BOMD), the Car-Parrinello Molecular Dynamics (CPMD)
Module-7
Designing Materials with Quantum Espresso
Introduction to Quantum Espresso: Modules and Possibilities
Practice (1 hour sessions)
17. Introduction to Quantum Espresso software: Implementation of DFT
18. Loading Data Files and Execution of Quantum Espresso; Interpretation of Output
19. Ground State Electron Density Distributions in C, N, O using LDA
20. Ground State Electron Density Distribution in C, N, O, Si using GGA, Meta GGA, PBE
21. Ground State Properties of Simple Molecules like N2, O2, H2O, CO2
22. Material Property Simulations in DFT with LDA/GGA/Meta GGA/PBE and their various combinations
23. Liquid-Gas Phase Transition Simulations in Born-Oppenheimer Molecular Dynamics
24. Liquid-Gas Phase Transition Simulations in Car-Parrinello Molecular Dynamics
Model Van der Waals interaction potentials between neutral atoms and molecules: The Lenard Jones potential
https://www.youtube.com/watch?v=cERb1d6J4-M |
Other Van der Waals Interaction potentials: the Buckingham Potential, the Stockmayer Potential
https://www.youtube.com/watch?v=QWF0ES9Mo_Y&t=299s https://www.youtube.com/watch?v=yIuJfHOVh48 https://www.youtube.com/results?search_query=lenard+jones+potential+simulation |
Practice-1 (1 Hour):
Understanding the Lennard-Jones (LJ) Potential and its Parameters |
Practice-2 (1 Hour):
Simulation of Equation of State of Ideal Gas using LJ Interaction |
Practice-3 (1 Hour):
Simulations with Buckingham and Stockmayer Potentials http://abulafia.mt.ic.ac.uk/publications/theses/cleave/Methodology.pdf |
Molecular Dynamics: Theoretical aspects and numerical implementation
https://www.youtube.com/watch?v=lLFEqKl3sm4
Practice-4 (1 Hour) :
Thermodynamics of a Real Gas using LJ potential using Python
Statistical Ensembles in Molecular Dynamics
https://www.youtube.com/watch?v=ipRnvs7_CxA
http://helper.ipam.ucla.edu/publications/gss2014/gss2014_12140.pdf
Practice-5 (1 Hour):
Introduction to Molecular Dynamics in LAMMPS; Visualization using OVITO & VMD
https://www.youtube.com/watch?v=yu-ipxvviO4
https://www.youtube.com/watch?v=z4rogk8pdt4&t=78s
Molecular Dynamics simulations of (i) Diffusion (ii) Osmosis
Monte Carlo Simulations of MD: Theoretical aspects and numerical implementation |
The Metropolis algorithm in Monte Carlo Simulations: Theoretical aspects and numerical implementation |
Practice-8 (1 Hour):
Introduction to Monte-Carlo-Metropolis Algorithm: Python Implementation
Practice-9 (1 Hour):
Simulation of 2D-Ising Model using Monte-Carlo-Metropolis algorithm
Monte Carlo Metropolis Simulation of Phase Transitions
Practice-10 (1 Hour):
Simulations of Phase Transitions in LAMMPS
Monte Carlo Grand Canonical (MCGC) simulation of Heat Transfer
Monte Carlo Grand Canonical (MCGC) simulation of Lennard-Jones (LJ) Fluid Flow
Practice-11 (1 Hour):
MCGC simulation of Lennard-Jones (LJ) Fluid Flow in LAMMPS
Practice-12 (1 Hour):
Thermal Conductivity and Viscosity simulation using LAMMPS
The Variational Principle, The Hartree Approximation: Theoretical aspects and numerical implementation |
The Hartree-Fock Approximation: Theoretical aspects and numerical Implementation |
The Electron Density Distribution in Many-electron atoms: Using Hartee and Hartree-Fock Approximations; Beyond HF theory: Coupled Cluster Approximation
https://www.youtube.com/watch?v=ckc9cBMksUQ |
Practice-13 (1 Hour):
Introduction to Hartree Fock Implementation in Python
https://medium.com/analytics-vidhya/practical-introduction-to-hartree-fock-448fc64c107b
Practice-14 (1 Hour):
Creation of data files and running the HF code
Practice-15 (1 Hour):
Electron Density Distribution in H, He, Li atoms
Practice-16 (1 Hour):
Electron Density Distribution in simple diatomic molecules: H2, N2, O2, CO
Introduction to Density Functional Theory, the Hohenberg-Kohn theorems, the Kohn-Sham theory:
https://www.youtube.com/watch?v=UEOrDnwtq6s&list=PL_R-QRdwLvbpl8lpkG2X2s-kDKeO4wwAG&index=2 https://www.youtube.com/watch?v=ofyr1GyEZsU&list=PL_R-QRdwLvbpl8lpkG2X2s-kDKeO4wwAG https://www.youtube.com/watch?v=vvRS8SHjAFw&list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF&index=27 https://www.youtube.com/watch?v=jaRA8HnTRLw&list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF&index=28 |
Numerical implementation aspects of the DFT, the Local Density Approximation (LDA)
https://www.youtube.com/watch?v=gk6HAl7OmU&list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF&index=29 |
The Generalized Gradient Approximation (GGA), Meta GGA, Adiabatic Connections: Hybrid Functionals
https://www.youtube.com/watch?v=VNoVpwhM-Yw&list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF&index=30
https://www.youtube.com/watch?v=CzyR2lRgVtQ&list=PLkNVwyLvX_TFBLHCvApmvafqqQUHb6JwF&index=31
The Perdew–Burke-Ernzerhof (PBE) Approximation, the Born-Oppenheimer Molecular Dynamics (BOMD) and the Car-Parrinello Molecular Dynamics (CPMD)
https://www.youtube.com/watch?v=DPTJaQnu4oI
Introduction to Quantum Espresso and its modules
https://www.youtube.com/watch?v=Zvj79g3UiaU&list=PLUhYFZgYOn8ejBZZqyK4LsjERNd7KtC8R
Practice-17 (1 Hour):
Introduction to Quantum Espresso software: Implementation of DFT
Practice-18 (1 Hour):
Loading Data Files and Execution of Quantum Espresso; Interpretation of Output
Practice-19 (1 Hour):
Ground State Electron Density Distributions in C, N, O using LDA
Practice-20 (1 Hour):
Ground State Electron Density Distributions in C, N, O using GGA, Meta GGA and PBE
Practice-21 (1 Hour):
Ground State Properties of Simple Molecules like N2, O2, H2O, CO2
Practice-22 (1 Hour):
Material Property Simulations in DFT with LDA/GGA/Meta GGA/PBE and their various combinations
Practice-23 (1 Hour):
Liquid-Gas Phase Transition Simulations in Born-Oppenheimer Molecular Dynamics
Practice-24 (1 Hour):
Liquid-Gas Phase Transition Simulations in Car-Parrinello Molecular Dynamics
Dr. Subrata Sarangi has a Masters’ Degree in Physics from IIT, Kanpur and a Ph.D in Nuclear Structure Theory from Physical Research Laboratory, Ahmedabad. He has 25 years’ experience in teaching at UG, PG and PhD levels. He has published over 20 peer reviewed research articles in areas of Atomic Nuclei, Nuclear Matter, Materials Sciences […]