ASM 2019

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:

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:

  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

Molecular dynamics (MD) simulations complement theory and experiment in many areas of chemistry, condensed matter physics, chemical engineering, materials science and biology. The purpose of this workshop is to provide an understanding of the basic concepts as well as familiarity with molecular simulation techniques. The workshop will cover the following topics:

  1. Length and Time Scales, types of MD simulations: all-atom, ab initio and coarse-grained.
  2. Potential Energy Surfaces and Force-fields, CHARMM, OPLS, AMBER etc.,
  3. Integration Algorithms: Verlet algorithm and its variants: (i) leap-frog and (ii) velocity-Verlet
  4. MD simulations in microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NPT) ensembles, thermostats and barostats
  5. Setting up MD simulations for simple and complex liquids and their mixtures (water, electrolyte solutions and ionic liquids), lipid bilayers and liquid-solid interfaces;
  6. Computing static and dynamic properties of simple and complex liquids from the simulation trajectories
  7. Setting up MD simulations for inorganic crystals and glasses.
  8. Computing material properties such as surface energy, elastic modulus, and coefficient of thermal expansion.
  9. Packages like LAMMPS, NAMD, GROMACS; PACKMOL and VMD will be introduced (including GPU accelerated versions wherever applicable)
  10. Free energy estimations, generating free-energy landscapes, rare event simulations, collective variables

References:

  • D. Frenkel and B. Smit, Understanding Molecular Simulations: From Algorithms to Applications
  • M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids
  • Andrew R. Leach, Molecular Modeling: Principles and Applications
  • C. Chipot and A. Pohorille, Editors. Free Energy Calculations: Theory and Applications in Chemistry and Biology

Waitlist


Workshop Waitlist

Updated on January 23 2019 17:19

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
1Vikas Dubey
2Shakkira E
3Nazia Tarannum
4Sunil Shivaji Mane
5Naushad Ansari
6Vikram
7Bhawna Sahni
8Gurudayal Behera
9Iqra Reyaz Hamdani
10Jyoti Rohilla
11Aanchal Rawat
12Jiban Kangsabanik
13Supriti Ghorui
14Yogesh Khatri
15Subhash Kumar
16Akhil S Nair
17Roopali Shekhawat
18Shagun Nag
19Rohilla
20Anuradha
21Gurpal Singh Khosa
22Preeti
23Aritri Biswas
24Adyasa Priyadarsini
25Meenakshi Malakar
26Rajesh Ghosh
27Bhupendra Ramesh Dandekar
28Anku Guha
29Apurva Sinha
30Baharul Islam Laskar
31Ashima Rawat
32Aashish Bhatt
33Mohd Tauheed Ilyas
34Radhey Shyam Yadav
35Rashmi
36Raihan Ahammed
37Prabhleen Kaur
38Bharti Badhani
39Prateek Pandya
40Bikash Patra
41Abhilash Patra
42Angat Dhiman
43Peaush Gangwar
44Preeti Karmakar
45Korutla Srikanth
46Mamilwar Rani
47Mohan Tiwari
48Dr.j.shanmugapriya
49Nishant Kumar
50Sandeep Yadav
51Mahabir Prasad
52Pradip Nandi
53Moumita Ganguly
54Sudarsan Karki
55Mukesh Bejjarapu
56Arka Mondal
57Upanshu Gangwar
58Haseena K V
59Chiranjit Roy
60Sakshi Chaudhary
61Md Shaheer Ali
62Kuldeep Kargeti
63M Taazeem
64Souren Adhikary
65Manoar Hossain
66Sheetal Devi
67Meenakshi Moun
68Chandan Kumar Vishwakarma
69Dr. Umesh Prakash Gawai
70Mohd Tanviroddin Quazi
71Pratima Shukla
72Arup Sarkar
73Bikram Kumar Das
74Parrydeep Kaur Sachdeva
75Sonali Kakkar
76Shilpa Sharma
77Raveena Gupta
78Dr Prateek Pandya
79Subrat Kumar Pradhan
80Dr. N. Meenakshi Sundaram
81Sreejesh Satheesh Kumar
82Ruchigupta
83Sajad Ahmad Dar
84Akash Awasthi
85Ankit Kargeti
86Dhrubajyoti Maji
87Leepsa Mishra
88Sumana Gop
89Ranjan Sutradhar
90Tasneem Kausar
91Mohammad Ubaid
92Nilakantha Tripathy
93Pranjal Singh
94Dr Umesh Chandra Srivastava
95Gobind Ji Rai
96Ravi Kumar
97Dr. V. Vasantha Kumar
98Ashwini Mali
99Sudarsan Karki
100Sudarsan Karki
101Shubham Saxena
102Gaurav Gupta
103Sourav Dey