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)

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

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

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

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

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

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

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

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

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

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

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

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

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

Workshop Waitlist

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 |