2018 Summer School @ CU

An Introduction to Density Functional Theory for Experimentalists

Cornell University
July 8, 2018 – July 14, 2018

2018 CU Summer School group picture

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

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  
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  
 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  

Coming soon!

Speakers & Bios

Feliciano Giustino

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

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.