Two Days Hands on Workshop on Atomistic Scale Quantum Mechanics

Theory and Practical Simulation

22-23rd July 2024, @Virtual Engineering, Rajajinagar, Bangalore

About Workshop
This intensive workshop on Quantum Mechanics and Ab-Initio simulation is designed to provide participants with practical experience and a comprehensive understanding of quantum mechanical simulations in materials science and engineering.

Quantum mechanical simulations are indispensable for advancing materials science, enabling scientists and engineers to forecast and enhance material properties at atomic and molecular scales. This workshop will delve into the foundational tenets of quantum mechanics, introduce cutting-edge computational tools, and offer practical training with a leading simulation code. Participants will gain expertise in adjusting various properties at the quantum mechanical level, such as band structure, phonon calculations, polarization, charge distribution, reaction paths, and activation energy.

Topics Covered (Theory & Practical)

By using DFT simulation we can predict multiple properties such as

• Electronic Properties: Fermi energy, Density Of States (DOS), Partial Density of States (PDOS), Band structure visualization,
  Single-particle energies: HOMO, LUMO, Projected molecular orbitals visualization (LDOS), Charge analysis.
• Thermodynamic Properties: Equation of state, Bulk Modulus
• Chemical reactions: Reaction path calculations, Visualization of the reaction path, Transition states search, Reaction and activation energies, Vibration frequencies at the transition state.
• Optical Properties: Absorption spectra, Dielectric function and refractive index
• Phonon and Vibrations: Density Of vibrational modes, Zero-Point Energy correction (ZPE), Phonon band structure, Vibrational Structure
• Ab-Initio MD: Time evolution of system under given conditions, KE, PE, TE, RDF
• Electronic Transport: Potential profile under finite bias, Electrode Bulk transmission, Spin transport, I-V Characteristics, Conductance, Transmission coefficient.

Workshop Tutorials
01. Finding the activation energy for the epoxy resin, which will be carried forward in MD workshop establishing the transition from Quantum mechanical simulation to Molecular Dynamics.
02. DFT-MD study for interfacial systems.
03. Analysis of ground state and elastic modulus of lithium cobalt oxide.
04. Analysis of semiconductor band gap correction by LDA+U method.
05. Evaluation of van der Waals Functional of SIESTA.
06. Molecular level adhesion.
07. Absorption spectrum of metal complex.
08. Surface Energy of Pigments.
09. Evaluation of mechanical properties
10. The adsorption energy of molecules on solid surfaces.
11. Formation energy of reaction.
12. Effect of defect in TMCʼs.
13. Adsorption of small molecules on graphene sheet.
14. Zero Point energy calculation.
15. Study of FM and AFM graphene.
16. Optical properties of Si.
17. Calculation of Schottky barrier by silicon-aluminum interface model.
18. Modelling Qubits with ASAP.
19. Electronic transport on single molecular junction

Contact

Mrs. Kavya
kavya@dhioresearch.com
Phone : +91 9900138009