Platform for the Accelerated Realization, Analysis, & Discovery of Interface Materials

An NSF Materials Innovation Platform

An Introduction to Density Functional Theory for Experimentalists

Cornell University
July 8, 2018 – July 14, 2018

There is no registration fee for the summer school. Scientists from US-based institutions will receive all course materials and meals free of charge for this NSF-funded program. International participants will incur a $600 fee to support course materials and meals. Additionally, individuals from non-R1 institutions in the United States are also eligible for housing and travel grants.

Application Closed

(application deadline – March 15th)

Course Instructors

Feliciano Giustino
Professor of Materials
University of Oxford

Feliciano Giustino is Full Professor of Materials at the University of Oxford, and the 2017/18 Mary Shepard B. Upson Visiting Professor in Engineering at Cornell University. He holds an M.Sc. in Nuclear Engineering from Politecnico di Torino and a Ph.D. in Physics from the Ecole Polytechnique Fédérale de Lausanne. Before joining the Department of Materials at Oxford he was a postdoc at the Physics Department of the University of California at Berkeley. He specialises in electronic structure theory and the atomic-scale design of advanced functional materials. He is author of 100+ research papers and one book on Materials Modelling using Density Functional Theory, and he is Associate Editor of Computational Materials Science.

Lynne Vincent
Assistant Professor of Management
Syracuse University

Lynne Vincent holds an M.S. and Ph.D. in Organizational Behavior from Cornell University, School of Industrial and Labor Relations. She is currently an assistant professor at the Whitman School of Management at Syracuse University. Before joining Syracuse University, she was a postdoc at the Owen Graduate School of Management at Vanderbilt University. Her research focuses on the moral and social implications of creativity for individuals, groups, and organizations. She teaches undergraduate courses on management and organizational behavior at Syracuse University.

Scope and Objectives

Materials Modeling The goal of this Summer School is to introduce experimentalists to density-functional theory calculations and first-principles materials modelling. This course answers the basic questions: “Can DFT help me with my experimental problem? Which materials properties can be predicted and how reliable are the results? How difficult would it be to run the calculation that I need? Can I do this on my own or I better seek for help from the theory group next door?”. By the end of the school the participants will be able to perform basic DFT calculations in complete autonomy, and will have a better understanding of the current literature on atomistic modelling using DFT. The course is articulated along three parallel tracks: theory lectures, practical lectures, and hands-on sessions. In the theory lectures we will introduce the conceptual background that is needed to understand the potential and the limitations of DFT in the context of materials modelling and design. The practical lectures are meant to guide the audience through the practical steps required for performing DFT calculations. In the hands-on sessions the participants will be running DFT calculations on selected materials in complete autonomy, with the lecturer and teaching assistants supervising the sessions.Team-Based Materials Discovery A team-based, multidisciplinary approach to materials-by-design is needed to increase the pace of new materials discovery. To that end, this course will also feature sessions designed to develop the team skills necessary to enable creative and productive collaborations among theorists, film/crystal growers, and microscopists / materials characterization experts. These sessions will bring an awareness to the challenges of team-based efforts and highlight strategies for reaping the benefits of collaborative work.

Daily Schedule and Program

A continental breakfast will be provided each morning (Monday – Friday) 30 minutes prior to the first session.

Sunday, July 8th

Location: ALL EVENING Alice Cook House

4:00pm – 5:00pm	Registration
5:00pm – 6:00pm	Computer set-up
6:00pm – 7:00pm	Dinner
7:00pm – 8:30pm	Interdisciplinary collaboration, Prof. Lynne Vincent
Locations: Monday, July 9th – Saturday, July 14th Morning sessions will be held in Physical Science Building, room 401 Afternoon sessions will be held in Upson Hall, room 225
Monday, July 9
9:00am – 9:30am	Continental Breakfast
9:30am – 10:15am	Theory Lecture 1	Ab initio materials modeling
10:15am–10:45am	Break
10:45am–11:30am	Theory Lecture 2	Many-body problem
11:30am– 1:30 pm	Lunch
1:30pm – 2:15pm	Practical Lecture
2:15pm – 2:30pm	Break
2:30pm – 4:30 pm	Hands-on Session
5:30pm – 6:30pm	Tour of the Botanical Gardens	For those who signed up in advance
6:30pm – 7:30pm	Dinner at the Botanical Gardens	124 Comstock Knoll Drive
Tuesday, July 10
9:00am – 9:30am	Continental Breakfast
9:30am – 10:15am	Theory Lecture 1	Density-functional theory
10:15am –10:45am	Break
10:45am –11:30am	Theory Lecture 2	Planewaves and pseudopotentials
11:30am – 1:30pm	Lunch
1:30pm – 2:15pm	Practical Lecture
2:15pm – 2:30pm	Break
2:30pm – 4:30pm	Hands-on session
6:30 pm – 7:30 pm	Dinner at the Moosewood Restaurant	215 N. Cayuga Street, Ithaca
Wednesday, July 11
9:00am – 9:30am	Continental Breakfast
9:30am – 10:30am	Everest Simulation, Prof. Lynne Vincent
10:30am–11:00am	Break
11:00am–12:00pm	Debrief Everest Simulation, Prof. Lynne Vincent
12:00pm – 1:30pm	Lunch
1:30pm – 4:30pm	Optional afternoon session
3:45pm – 5:00 pm	Johnson Art Museum Tour	For those who signed up in advance
6:30pm – 7:30 pm	Dinner at Mehak	410 Eddy St., Collegetown

Thursday, July 12
9:00am – 9:30am	Continental Breakfast
9:30am –10:15am	Theory Lecture 1	Equilibrium structures
10:15am–10:45am	Break
10:45am–11:30am	Theory Lecture 2	Elastic properties
11:30am – 1:30pm	Lunch
1:30pm – 2:15pm	Practical Lecture
2:15pm – 2:30 pm	Break
2:30pm – 4:30pm	Hands-On Sessions
6:30 pm – 7:30 pm	Dinner at Plum Tree Restaurant	113 Dryden Road, Collegetown
Friday, July 13
9:00am – 9:30am	Continental Breakfast
9:30am – 10:15am	Theory Lecture 1	Phonons in DFT
10:15am –10:45am	Break
10:45am –11:30am	Theory Lecture 2	IR spectra & dielectric constants
11:30am – 1:30pm	Lunch
1:30pm – 2:15pm	Practical Lecture
2:15pm – 2:30 pm	Break
2:30pm – 4:30pm	Hands-On Sessions
6:30pm – 7:30pm	Dinner at Aladdin’s Natural Eatery	100 Dryden Road, Collegetown
Saturday, July 14
9:00am – 9:30am	Continental Breakfast
9:30am – 10:15am	Theory Lecture 1	Band structures & optical spectra
10:15am –10:45am	Break
10:45am –11:30am	Theory Lecture 2	DFT Beyond the LDA
11:30am – 1:30pm	Lunch (catered in 401 PSB)
1:30pm – 2:15pm	Practical Lecture
2:15pm – 2:30 pm	Break
2:30pm – 4:30pm	Hands-On Sessions

Day 2	Theory Lectures
		Examples of DFT Calculations
		Schrodinger equation and mean-field approximation
	Practical Lecture
		Basic Linux commands
		Compiling and running a DFT code
		Pseudopotential libraries
	Hands-on Session
		Convergence tests
		Scaling of DFT calculation with system size

Day 3	Theory Lectures
		Conceptual foundations of DFT
		Equilibrium structures of materials
	Practical Lecture
		How to find the equilibrium structure of silicon
	Hands-on Session
		Equilibrium structures of SrTiO₃ and graphite

Day 4	Theory Lectures
		Elastic properties of materials
		Vibrational properties and phonons
	Practical Lecture
		How to calculate the elastic constants and the phonon dispersion relations of silicon
	Hands-on Session
		Elastic constants and phonon dispersion relations of SrTiO₃ and graphite

Day 5	Break Day – No new technical content presented
		Interdisciplinary Collaboration	Lynne Vincent
		Becoming a PARADIM User	Darrell Schlom
	Hands-on Session
		Work on material presented Mon. – Wed.

Day 6	Theory Lectures
		Meaning of band structures
		Optical absorption spectra
	Practical Lecture
		How to calculate the band structure of silicon
	Hands-on Session
		Band structures of SrTiO₃ and graphite Effective masses of SrTiO3

Day 7	Theory Lectures
		Vibrational spectroscopy and low-frequency dielectric constant
		Limitations of DFT and post-DFT methods
	Practical Lecture
		How to calculate the IR spectrum and the low-frequency dielectric constant of SiO₂
	Hands-on Session
		IR spectrum and low-frequency dielectric constant of SrTiO₃

Application Closed

(application deadline – March 15th)

Course textbook provided to participants

Amazon’s description of the book: This book is an introduction to the quantum theory of materials and first-principles computational materials modelling. It explains how to use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The structural, mechanical, optical, electrical, and magnetic properties of materials are described within a single unified conceptual framework, rooted in the Schrodinger equation of quantum mechanics, and powered by density functional theory. This book is intended for senior undergraduate and first-year graduate students in materials science, physics, chemistry, and engineering who are approaching for the first time the study of materials at the atomic scale. The inspiring principle of the book is borrowed from one of the slogans of the Perl programming language, ‘Easy things should be easy and hard things should be possible’. Following this philosophy, emphasis is placed on the unifying concepts, and on the frequent use of simple heuristic arguments to build on one’s own intuition. The presentation style is somewhat cross disciplinary; an attempt is made to seamlessly combine materials science, quantum mechanics, electrodynamics, and numerical analysis, without using a compartmentalized approach. Each chapter is accompanied by an extensive set of references to the original scientific literature and by exercises where all key steps and final results are indicated in order to facilitate learning. This book can be used either as a complement to the quantum theory of materials, or as a primer in modern techniques of computational materials modelling using density functional theory.