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MEGR 7090/8090: Atomistic Simulation in Materials Modeling

Course Introduction

This is a 3-credit course that 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 Frenkel and Berend Smit, 3rd Edition
  • Electronic Structure, By Richard Martin, 2nd Edition

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

Course Description

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

The expected outcomes include:

  • Understanding the fundamentals of molecular dynamics simulation and its connection with statistical physics
  • Applying the molecular dynamics simulation technique to model physical processes in real materials
  • Understanding the concept of electronic structure simulation based on density functional theory
  • Using the available software LAMMPS and VASP to compute material properties

Tentative Schedule

  • 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
  • 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 the VASP Package
  • Week 14: Phonon Calculation