**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 MOSFETInstructor: 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 NotesMolecular 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%).

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