Workshop

Density functional theory calculations

The workshop on Density Functional Theoretical Calculations will cover the basic principles and advanced simulations. Calculations of material properties will be covered. Modeling of catalytic reactions will include calculations of geometrically optimized structures, binding energy of adsorbates on a heterogeneous catalyst surface, identification of the transition state, reaction and activation energies and construction of a volcano reactivity plot for the screening and design of transition metal catalyst surfaces using ab-initio microkinetic modeling. The software packages will include CatMAP (Stanford University) and others (full list will be available soon)

Density Functional Theory

Section 1 and Section 2 will run in parallel

Section 1: (Prof. Saswata Bhattachaya and group)

Part 1: Electronic Properties of Bulk materials

1. Exercise 1: Basic settings for FHI-aims and visualization of bulk structure
2. Exercise 2: Energy convergence
3. Exercise 3: Density of states (DOS) and electronic band structure

Part II: Finite Temperature Calculation using Phonopy

1. Exercise 4: Using phonopy-FHI-aims
2. Exercise 5: Phonon DOS and band structure
3. Exercise 6: Free energy calculations

Part III: Optical Spectroscopy for molecules

1. Exercise 7: DFT eigenvalues are insufficient for the description of charged optical spectra
2. Exercise 8: Ionization energies (electron removal energies) from Hartree-Fock
3. Exercise 9: Ionization energies (electron removal energies) from delta-SCF
4. Exercise 10: Many body perturbation theory single shot G0W0 and quasi-particle corrections
5. Exercise 11: Self-consistent GW@PBE

Section 2:(Prof. M. Ali Haider and group)

1. Introduction
2. Geometry Optimization of Structures
3. Modeling of Catalytic Reactions – 2 hour lecture in parallel session
4. Frequency Calculations of Structures
5. Potential Energy Surface
6. Transition State
7. Catalytic Cycle and Sabatier Principle
8. Tutorials: Geometry Optimization, Binding Energy Calculation, Microkinetic Modeling, Volcano Reactivity Plots (CatMAP)

Molecular Dynamics

Section 1 and Section 2 will run in parallel

Section 1:(Prof. Hemant K. Kashyap and group)

Part 1: Liquid Water Simulations

1. Exercise 1: Setting-up simulation of rigid water model
2. Exercise 2: Energy minimization and equilibration
3. Exercise 3: Estimation of H-bonding in water

Part 2: Ionic Liquid Simulations

1. Exercise 1: Running simulation of Ionic Liquids in NPT and NVT ensembles
2. Exercise 2: Structural and Dynamic analysis

Part 3: Electrolyte Simulations:

Setting-up simulation of electrolyte in water

Part 4: Solid-Liquid Interface Simulation Setup

Part 5: Hydrated Lipid bilayer simulation using NAMD

1. Exercise 1: Basic introduction to NAMD software
2. Exercise 2: Setting up MD simulations of lipid bilayer
3. Exercise 3: Energy minimization and equilibration
4. Exercise 4: Analysis of properties such as energy, area-per-lipid, atomistic density profiles

Part 6: Simulation of globular protein using NAMD

1. Exercise 1: Solvating protein in a water box
2. Exercise 2: Energy minimization and equilibration
3. Exercise 3: Analysis of properties such as energy and RMSD

Section 2:(Prof. N. M. Anoop Krishnan and group)

Part 1: Quartz Simulation

1. Exercise 1: Setting up simulation of crystalline quartz
2. Exercise 2: Energy minimization and equilibration
3. Exercise 3: Analysis of thermodynamic parameters

Part 2: Preparation of Silica

1. Exercise 1: Setting up quartz system
2. Exercise 2: Melting of quartz
3. Exercise 3: Quenching of liquid
4. Exercise 4: Analysis of thermodynamic and structural parameters of the system

Part 3: Surface Energy of Quartz and Silica

1. Exercise 1: Setting up Quartz and Silica systems
2. Exercise 2: Energy minimization with and without surface
3. Exercise 3: Calculation of surface energy

Part 4: Fracture Energy of Quartz and Silica

1. Exercise 1: Setting up system with initial crack
2. Exercise 2: Applying tensile strain
3. Exercise 3: Calculation of fracture energy

Part 5: Elastic tensor of Quartz and Silica.

1. Exercise 1: Setting up system
2. Exercise 2: Applying each component of strain tensor
3. Exercise 3: Postprocessing of output files to get elastic modulus

Workshop Waitlist

Updated on February 19 2019 14:22

Waitlisted candidates are encouraged to register for the symposium and provide a contribution.
If your symposium participation is accepted, you can proceed for early bird payment for the symposium. If your workshop participation is accepted later on, you can pay the residue amount (as per early bird) even at a later date.

S. No.	Full Name
1	Nazia Tarannum
2	Naushad Ansari
3	Gurudayal Behera
4	Jyoti Rohilla
5	Aanchal Rawat
6	Yogesh Khatri
7	Akhil S Nair
8	Rohilla
9	Anuradha
10	Gurpal Singh Khosa
11	Preeti
12	Meenakshi Malakar
13	Rajesh Ghosh
14	Ashima Rawat
15	Mohd Tauheed Ilyas
16	Rashmi
17	Raihan Ahammed
18	Prabhleen Kaur
19	Bharti Badhani
20	Prateek Pandya
21	Bikash Patra
22	Abhilash Patra
23	Angat Dhiman
24	Preeti Karmakar
25	Korutla Srikanth
26	Mamilwar Rani
27	Sandeep Yadav
28	Moumita Ganguly
29	Upanshu Gangwar
30	Haseena K V
31	Chiranjit Roy
32	Md Shaheer Ali
33	Kuldeep Kargeti
34	M Taazeem
35	Souren Adhikary
36	Meenakshi Moun
37	Dr. Umesh Prakash Gawai
38	Mohd Tanviroddin Quazi
39	Pratima Shukla
40	Arup Sarkar
41	Bikram Kumar Das
42	Sonali Kakkar
43	Ruchigupta
44	Dhrubajyoti Maji
45	Sumana Gop
46	Tasneem Kausar
47	Mohammad Ubaid
48	Nilakantha Tripathy
49	Pranjal Singh
50	Dr Umesh Chandra Srivastava
51	Gobind Ji Rai
52	Dr. V. Vasantha Kumar
53	Ashwini Mali
54	Sakshi Chaudhary
55	Gaurav Gupta
56	Sheeba Malik
57	Avishek Kumar
58	Deepshikha Ghosh
59	Anupriya Nyayban
60	Dr. Chitrita Kundu
61	Jai Parkash
62	Jagrity Chaudhary
63	Amarakota Madhu Vamsi
64	Dr. Deepak Wadhwa
65	Kritesh Kumar Gupta
66	Vaishali Saini
67	Muthusankar Aathi
68	Aditya Roy
69	Jyoti Kuntail
70	Arup Kumar De
71	Mukesh Bejjarapu
72	Rachit Sapra
73	Hanuman Singh
74	Sameer Dhawan
75	Abhishek Kumar
76	Bhawna Chugh
77	Saptarshi Sarkar
78	Aprajita Joshi