ME 697R: Computation Methods for Nanoscale Energy Transport

By Xiulin Ruan

Mechanical Engineering, Purdue University, West Lafayette, IN

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Lecture Number/Topic	Online Lecture	Video	Lecture Notes	Supplemental Material	Suggested Exercises
ME 697R Course Overview	View HTML	View
ME 697R Lecture 1: Introduction	View HTML	View	Notes (pdf)
ME 697R Lecture 2.1: Lattice Dynamics - Lattice Structure	View HTML	View	Notes (pdf)
ME 697R Lecture 2.2: Lattice Dynamics - Reciprocal Lattice	View HTML	View	Notes (pdf)
ME 697R Lecture 2.3A: Lattice Dynamics - Crystal Binding and Interatomic Potentials	View HTML	View	Notes (pdf)
ME 697R Lecture 2.3B: Lattice Dynamics - Crystal Binding and Interatomic Potentials	View HTML	View	Notes (pdf)
ME 697R Lecture 2.4: Lattice Dynamics - Dynamical Matrix and Phonon Dispersion	View HTML	View	Notes (pdf)
ME 697R Lecture 2.5: Lattice Dynamics - Introduction to GULP	View HTML	View	Notes (pdf)
ME 697R Lecture 3.1: Molecular Dynamics - Introduction	View HTML	View	Notes (pdf)
ME 697R Lecture 3.2: Molecular Dynamics - Integration Algorithms	View HTML	View	Notes (pdf)
ME 697R Lecture 3.3: Molecular Dynamics - Temperature Control	View HTML View Flash	View	Notes (pdf)
ME 697R Lecture 3.4: Molecular Dynamics - Boundary and Initial Conditions	View HTML	View	Notes (pdf)
ME 697R Lecture 3.5: Molecular Dynamics - Autocorrelation Function and Transport Properties	View HTML	View	Notes (pdf)
ME 697R Lecture 3.6: Molecular Dynamics - Non-equilibrium MD	View HTML	View	Notes (pdf)
ME 697R Lecture 3.7: Molecular Dynamics - Argon Thermal Conductivity: A Case Study	View HTML	View	Notes (pdf)
ME 697R Lecture 3.8: Molecular Dynamics - Introduction to LAMMPS	View HTML	View	Notes (pdf)
ME 697R Lecture 3.9: Molecular Dynamics - Modal Methods	View HTML	View
ME 697R Lecture 5.1: First Principles Method - Electronic Structure of Atoms and Molecules	View HTML	View	Notes (pdf)
ME 697R Lecture 5.2: First Principles Method - Electronic Structure of Solids	View HTML	View	Notes (pdf)
ME 697R Lecture 5.3A: First Principles Method - Density Functional Theory I	View HTML	View	Notes (pdf)
ME 697R Lecture 5.3B: First Principles Method - Density Functional Theory II	View HTML	View	Notes (pdf)
ME 697R Lecture 5.4: First Principles Method - Lattice Dynamces and Moleular Dynamics	View HTML	View	Notes (pdf)
ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I	View HTML	View	Notes (pdf)
ME 697R Lecture 5.5B: First Principles Method - Development of Empirical Interatomic Potentials using DFT II	View HTML	View	Notes (pdf)
ME 697R Lecture 5.6: First Principles Method - First Principles Calculations of Electron-Phonon Coupling and Electrical Conductivity	View HTML	View	Notes (pdf)
ME 697R Lecture 5.7A: First Principles Method - First Principles Calculations of Thermal Conductivity I	View HTML	View	Notes (pdf)
ME 697R Lecture 5.7B: First Principles Method - First Principles Calculations of Thermal Conductivity II	View HTML	View	Notes (pdf)
ME 697R Lecture 5.8: First Principles Method - First Principles Calculations of Optical Properties	View HTML	View	Notes (pdf)
ME 697R Lecture 5.9A: First Principles Method - First Principles Prediction of Local Thermal Non-equilibrium I	View HTML	View	Notes (pdf)
ME 697R Lecture 6: Monte Carlo Method	View HTML	View	Notes (pdf)
ME 697R Lecture 7.1: Multiscale Multiphysics Simulations - Overview	View HTML	View	Notes (pdf)
ME 697R Lecture 7.2: Multiscale Multiphysics Simulations - Thermoelectric Transport in PbTe	View HTML	View	Notes (pdf)
ME 697R Lecture 7.3: Multiscale Multiphysics Simulations - Thermal Transport Across Metal-Nonmetal Interfaces	View HTML	View	Notes (pdf)
ME 697R Lecture 7.4: Multiscale Multiphysics Simulations - Optical and Radiative Transport	View HTML	View	Notes (pdf)
ME 697R Lecture 7.5: Multiscale Multiphysics Simulations - Electron-Phonon Coupling in Quantum Dots	View HTML	View		ME 697R Lecture 7.5: Multiscale Multiphysics Simulations - Electron-Phonon Coupling in Quantum Dots
ME 697R Lecture 8.1: Machine Learning Techniques - Overview	View HTML	View	Notes (pdf)
ME 697R Lecture 8.2: Machine Learning Techniques - Machine Learning Based Interatomic Potentials (MLIPs)	View HTML	View	Notes (pdf)
ME 697R Lecture 8.3A: Machine Learning Techniques - Machine Learning Based Nanostructure Optimization I	View HTML	View	Notes (pdf)
ME 697R Lecture 8.3B: Machine Learning Techniques - Machine Learning Based Nanostructure Optimization II	View HTML	View	Notes (pdf)
ME 697R Lecture 8.4: Machine Learning Techniques - High Throughput Computation-Driven Material Discovery	View HTML	View	Notes (pdf)
ME 697R Lecture 8.5: Machine Learning Techniques - Prediction of Thermal Properties	View HTML	View	Notes (pdf)