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MEGR 7090/8090: Atomistic Simulation in Materials Modeling

Course Introduction

This is a 3-credit course requires three hours of classroom or direct faculty instruction and six hours of out-of-class student work for the equivalent of approximately 15 weeks. Out-of-class work may include but is not limited to: required reading; homework; studying for quizzes and exams; research; written assignments; and project design, simulation, testing and demonstration.

Instructor: Qiang Zhu (Battcave 114, [email protected])

Textbooks

  • Understanding molecular simulation from algorithms to applications, By Daan Frankel and Berend Smit, 3rd Edition
  • Electronic structure, By Richard. Martin, 2nd Edition

The lecture notes were made based on these two excellent books. However, the hard copies of textbooks are not strictly required. We will also keep updating this lecture notes and provide more open access video or text tutorials throughout the course.

Course Description

This course aims to use the atomistic computer simulation to model and understand the properties of real materials and their accompanying process and phenomena. It will primarily focus on two approaches: molecular dynamics and electronic structure calculation based on density functional theory. Some typical examples, codes, analytical tools will be also covered in this course.

The expected outcomes include:

  • Understand the fundamental of Molecular dynamics simulation and its connection with statistical physics
  • Apply the molecular dynamics simulation technique to model the physical process in real materials
  • Understand the concept of electronic structure simulation based on density functional theory
  • Use the available software LAMMPS and VASP to compute material’s properties

Tenative schedules

  • Week 1: Motivating example 1: Argon under the NVE ensemble
  • Week 2: Motivating example 2: Thermostat NVT ensemble
  • Week 3: Motivating example 3: Simulation of solids under the NPT ensemble
  • Week 4: Introduction to the LAMMPS package
  • Week 5: MD Analysis I: structural characterization (RDF), degree of order
  • Week 6: MD Analysis II: transport processes
  • Week 7: Representation of Local Atomic Environment
  • Week 8: Enhanced Sampling with Metadynamics
  • Week 9: Introduction to Density Functional Theory
  • Week 10: DFT Simulation of a Hydrogen Molecule
  • Week 11: DFT Simulation of the Periodic System
  • Week 12: Band structure analysis
  • Week 13: Introduction to VASP
  • Week 14: Phonon calculation