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)

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:

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

- 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

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 | Vikas Dubey |

2 | Shakkira E |

3 | Nazia Tarannum |

4 | Sunil Shivaji Mane |

5 | Naushad Ansari |

6 | Vikram |

7 | Bhawna Sahni |

8 | Gurudayal Behera |

9 | Iqra Reyaz Hamdani |

10 | Jyoti Rohilla |

11 | Aanchal Rawat |

12 | Jiban Kangsabanik |

13 | Supriti Ghorui |

14 | Yogesh Khatri |

15 | Subhash Kumar |

16 | Akhil S Nair |

17 | Roopali Shekhawat |

18 | Shagun Nag |

19 | Rohilla |

20 | Anuradha |

21 | Gurpal Singh Khosa |

22 | Preeti |

23 | Aritri Biswas |

24 | Adyasa Priyadarsini |

25 | Meenakshi Malakar |

26 | Rajesh Ghosh |

27 | Bhupendra Ramesh Dandekar |

28 | Anku Guha |

29 | Apurva Sinha |

30 | Baharul Islam Laskar |

31 | Ashima Rawat |

32 | Aashish Bhatt |

33 | Mohd Tauheed Ilyas |

34 | Radhey Shyam Yadav |

35 | Rashmi |

36 | Raihan Ahammed |

37 | Prabhleen Kaur |

38 | Bharti Badhani |

39 | Prateek Pandya |

40 | Bikash Patra |

41 | Abhilash Patra |

42 | Angat Dhiman |

43 | Peaush Gangwar |

44 | Preeti Karmakar |

45 | Korutla Srikanth |

46 | Mamilwar Rani |

47 | Mohan Tiwari |

48 | Dr.j.shanmugapriya |

49 | Nishant Kumar |

50 | Sandeep Yadav |

51 | Mahabir Prasad |

52 | Pradip Nandi |

53 | Moumita Ganguly |

54 | Sudarsan Karki |

55 | Mukesh Bejjarapu |

56 | Arka Mondal |

57 | Upanshu Gangwar |

58 | Haseena K V |

59 | Chiranjit Roy |

60 | Sakshi Chaudhary |

61 | Md Shaheer Ali |

62 | Kuldeep Kargeti |

63 | M Taazeem |

64 | Souren Adhikary |

65 | Manoar Hossain |

66 | Sheetal Devi |

67 | Meenakshi Moun |

68 | Chandan Kumar Vishwakarma |

69 | Dr. Umesh Prakash Gawai |

70 | Mohd Tanviroddin Quazi |

71 | Pratima Shukla |

72 | Arup Sarkar |

73 | Bikram Kumar Das |

74 | Parrydeep Kaur Sachdeva |

75 | Sonali Kakkar |

76 | Shilpa Sharma |

77 | Raveena Gupta |

78 | Dr Prateek Pandya |

79 | Subrat Kumar Pradhan |

80 | Dr. N. Meenakshi Sundaram |

81 | Sreejesh Satheesh Kumar |

82 | Ruchigupta |

83 | Sajad Ahmad Dar |

84 | Akash Awasthi |

85 | Ankit Kargeti |

86 | Dhrubajyoti Maji |

87 | Leepsa Mishra |

88 | Sumana Gop |

89 | Ranjan Sutradhar |

90 | Tasneem Kausar |

91 | Mohammad Ubaid |

92 | Nilakantha Tripathy |

93 | Pranjal Singh |

94 | Dr Umesh Chandra Srivastava |

95 | Gobind Ji Rai |

96 | Ravi Kumar |

97 | Dr. V. Vasantha Kumar |

98 | Ashwini Mali |

99 | Sudarsan Karki |

100 | Sudarsan Karki |

101 | Shubham Saxena |

102 | Gaurav Gupta |

103 | Sourav Dey |