Platform for the Accelerated Realization, Analysis, & Discovery of Interface Materials
An NSF Materials Innovation PlatformAn 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
Lynne Vincent
Assistant Professor of Management
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
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 |
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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 SrTiO_{3} 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 SrTiO_{3} 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 SrTiO_{3} 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 SiO_{2} | |||
Hands-on Session | |||
IR spectrum and low-frequency dielectric constant of SrTiO_{3} |
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.