Modeling of Nanoscale Material Systems

Course Objective: To offer a basic understanding of the structure, stability and functional characteristics of nanoscale materials and connection of this theory to physically based models and multiple scales (atomic, mesoscale, continuum). Primary emphasis will be on solid-state nanoscale materials such as quantum dots and thin films. The course will consist of lecture-type presentations on theoretical developments in the areas of synthesis, structure, and properties followed by guided hands-on investigation of specific application examples, culminating with an extensive individual project in one of the course topic areas. Computational tools which will be explored include density functional theory (DFT), molecular dynamics (MD), and kinetic Monte Carlo (kMC).

Prerequisites: Exposure to basic statistical thermodynamics (e.g., PHYS 224, PHYS 328, PHYS 524, MSE 321, MSE 525, EE 528, Chem E 326, Chem E 525, ME 521, or CHEM 456) and introductory quantum mechanics (e.g., PHYS 225, Phys 315, PHYS 324, MSE 351, EE 482, MSE 565, EE 531, ME 522, or CHEM 455).

KLMC Simulation of 40nm MOSFET

Instructor: Scott Dunham

Listing: UW EE 539B (Electrical Engineering, Topics in Solid State "Nanotechnology Modeling")

Time/Location: W/F 11:30-1:20, Remote

Readings: papers from literature plus course notes.

Multiscale Modeling Notes
Molecular Simulation Modules
LAMMPS Molecular Dynamics Simulator
A Molecular Dynamics Primer, F. Ercolessi
MD Slides 1 from A. Voter
MD Slides 2 from A. Voter
MD Slides 3 from A. Voter
MD Slides 4 from A. Voter
Molecular Dynamics Slides, Yoon and Dunham
Atomistic Simulations, Ceperly
Open Courseware: Atomistic Modeling of Materials, Ceder, Marzani
Ceder & Marzari DFT 1
Ceder & Marzari DFT 2
Ceder & Marzari DFT 3
Ceder & Marzari DFT 4
Ceder & Marzari DFT 5
Free Energy Calculations, A. Johansson
Monte Carlo lecture notes, Belonoshko, Edholm and Wallin
Lecture Slides on Statistical Mechanics for Molecular Dynamics
Multiparticle Wavefunctions by M. Fowler
Tutorial paper on DFT by G. Bertsch
A Tutorial on DFT by Nogueira et al. (UW access only)
Notes on DFT by M. Diebel
VASP Users Manual
VASP Workshop Documentation
Notes on Calculating Equilibrium Defect Density
KLMC Slides, Qin and Dunham
KLMC Paper, Horsfield, Fujitani and Dunham
Computational Nanoscience Do It Yourself Lecture Notes
Manual for KLMC software LAMOCA
Notes on Point Defects
Notes on Solubility and Phase Separation
Notes on Continuity (Reaction/Diffusion) Equations
Transport Flux and Einstein Relation
Generalized Continuum Modeling
Notes on Moment-Based Precipitation Models

Student Evaluation (tentative):
Quizzes covering reading material and course content (30%),
Homework/lab reports (30%)
Project (40%).

Example Assignments and Quizzes
Assignment 1
Assignment 2
Assignment 3
Assignment 4
Example Quiz 1
Example Quiz 2

Assignments: There will be biweekly assignments, combining homework and computer lab work.

Example MD simulation: Molecular dynamics simulation of epitaxial regrowth of Si