Computational Molecular and Materials Modeling

This course gets you started with quantum chemical modeling of molecules and materials. It is a practical, hands-on exercise avoiding equations or programming, including several tips/tricks and hacks to speed up production grade simulations. It will cover the basics, including common routines like geometry optimization, transition state calculations, setting up surfaces, catalysis and even a few user specific use-cases.

Instructor : Dr. Vivek Sinha (Google scholar)

Project Lead, QuTech, TU Delft, Netherlands

Introductory Video

Pre-requisites

There are no hard pre-requisites except a very high level of motivation
Basic knowledge of Python programming is helpful (recommended but not needed)
Basic familiarity with quantum mechanics (Hydrogen atom and harmonic oscillator, etc) is helpful (recommended but not needed)
This course is intended for students and researchers at all levels—from first-year undergraduates to PhD candidates—across chemistry and materials science, including both experimental and computational disciplines

Plan

An accessible introduction to computational chemistry (2 hours)
Molecular modelling (4 hours)
- - a. Building molecular geometries
  - b. Geometry optimization
  - c. Frequency calculations and thermochemistry
  - d. Transition state calculations
Introduction to materials project database (1 hours)
Introduction to Atomistic Simulations environment (2 hours)
Computational materials modelling (3 hours)
- - a. Setting up surface slabs
  - b. Optimizing adsorbates
  - c. NEB calculations
Use case: Investigating reaction mechanisms in homogeneous catalysis (3 hours)

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