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An Introduction to Density Functional Theory for Experimentalists

Cornell University
July 24, 2016 – July 29, 2016

The school featured a combination of hands-on experience and lectures targeted at graduate students, postdocs, and young faculty,

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Course Instructors

Feliciano Giustino Professor of Materials University of Oxford

Feliciano Giustino holds an M.Sc. in Nuclear Engineering from the Politecnico di Torino and a Ph.D. in Physics from the Ecole Poly-technique 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 specializes in electronic structure theory and the atomic-scale design of advanced functional materials for solar energy harvesting. He is author of 83 research papers and one book on Materials Modelling using Density Functional Theory. He is Associate Editor of Computational Materials Science and of the European Physical Journal B. He is the recipient of an ERC Starting Grant and a Leverhulme Research  Leadership Award. Besides his research work, he teaches two undergraduate courses on the quantum theory of materials at the University of Oxford.

Jack Goncalo Associate Professor, Dept. of Organizational Behavior School of Industrial Labor Relations Cornell University

Jack Goncalo joined the School of Industrial and Labor Relations as an Assistant Professor in August 2004. He received his Ph.D. in Business Administration in 2004, an M.S. in Organizational Behavior in 2001 and a B.A. in Psychology in 1999, all from the University of California at Berkeley. He conducts research on group processes and performance, particularly group creativity and the quality of group decision making. Although most research in Organizational Behavior emphasizes the value of being a “team player” his research suggests that in order to spark creativity, organizations should emphasize individualistic norms and individual achievement. He co-edited the book Research on Managing Groups and Teams: Creativity in Groups (vol. 12). His research has been published in Organizational Behavior and Human Decision Processes, Management Science, Psychological Science, Journal of Experimental Social Psychology and Personality and Social Psychology Bulletin. It has also been featured on CNN, Businessweek, The Wall Street Journal, US News & World Report, Fast Company and Fortune.

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 evening 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 evening sessions will bring an awareness to the challenges of team-based efforts and highlight strategies for reaping the benefits of collaborative work.  Finally, teams will put these strategies to use by proposing an interdisciplinary approach to solving a particular materials science challenge.

Daily Schedule and Program

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

 

  • Jack Goncalo will be presenting Sunday, Monday, Tuesday, and Wednesday evenings.
  • Feliciano Giustino’s lectures are Monday – Friday: 9:30-10:15 a.m., 10:45-11:30 a.m., and 1:30-2:15 p.m.
  • There will be a group photo taken Tuesday, July 26th, 4:30pm, outside of Clark Hall (location TBD)
  • Summer school participants will present on Thursday evening.
Sunday, July 24th
4:00pm 5:00pm Registration Becker House
5:00pm Participants gather at the registration table walk to the Moosewood
6:00pm 7:15pm Dinner Moosewood Restaurant
8:00pm 9:00pm Evening Session Becker House Dining Hall
Monday, July 25th – Friday July 29th
9:00am 9:30am Continental breakfast 247 Clark Hall
9:30am 10:15am Theory Lectures 1 247 Clark Hall
10:15am 10:45am Morning break
10:45am 11:30am Theory Lecture 2 247 Clark Hall
11:30am 1:30pm Lunch break Manndible Café
1:30am 2:15pm Practical Lectures 247 Clark Hall
2:15pm 2:30pm Afternoon break
2:30pm 4:30pm Hands-on Sessions 247 Clark Hall
6:00pm 7:15pm Dinner (all evenings except Friday) walk as a group from 247 Clark Hall
7:30pm 8:30pm Team Problem Solving Workshops 294 Clark Hall

 

 

Program

Day 1 Theory Lectures
1.1 Examples of DFT Calculations
1.2 Schrodinger equation and mean-field approximation
Practical Lecture
1.3 Basic Linux commands
Compiling and running a DFT code
Pseudopotential libraries
Hands-on Session
1.4 Convergence tests
Scaling of DFT calculation with system size
Evening Teamwork Session
1.5 Conflict 1 – Managing and leveraging conflict
Day 2 Theory Lectures
2.1 Conceptual foundations of DFT
2.2 Equilibrium structures of materials
Practical Lecture
2.3 How to find the equilibrium structure of silicon
Hands-on Session
2.4 Equilibrium structures of SrTiO3 and graphite
Evening Teamwork Session
2.5 Conflict 2 – Biases and idea recognition
Day 3 Theory Lectures
3.1 Elastic properties of materials
3.2 Vibrational properties and phonons
Practical Lecture
3.3 How to calculate the elastic constants and the phonon dispersion relations of silicon
Hands-on Session
3.4 Elastic constants and phonon dispersion relations of SrTiO3 and graphite
Evening Teamwork Session
3.5 Communicating creative ideas
Day 4 Theory Lectures
4.1 Meaning of band structures
4.2 Optical absorption spectra
Practical Lecture
4.3 How to calculate the band structure of silicon
Hands-on Session
4.4 Band structures of SrTiO3 and graphite
Effective masses of SrTiO3
Evening Teamwork Session
4.5 Sharing knowledge in interdisciplinary teams
Day 5 Theory Lectures
5.1 Vibrational spectroscopy and low-frequency dielectric constant
5.2 Limitations of DFT and post-DFT methods
Practical Lecture
5.3 How to calculate the IR spectrum and the low-frequency dielectric constant of SiO2
Hands-on Session
5.4 IR spectrum and low-frequency dielectric constant of SrTiO3
Evening Teamwork Session
5.5 Sharing knowledge in interdisciplinary teams

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.