2018 Summer School @ CU

An Introduction to Density Functional Theory for Experimentalists

Cornell University
July 8, 2018 – July 14, 2018

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.

Overview
Speakers & Bios
Handouts

Click on titles to view videos

DFT (Summer School 2018)	Presenter
Density Functional Theory Lectures	Feliciano Giustino
1.1) DFT: Ab initio Materials Modeling (Lecture 1.1)
1.2) DFT: Many Body Problem (Lecture 1.2)
2.1) DFT: Conceptual foundations of Density Functional Theory (Lecture 2.1)
2.2) DFT: Plane Waves and Pseudopotentials (Lecture 2.2)
3.1) DFT: Equilibrium structures (Lecture 3.1)
3.2) DFT: Elastic Properties (Lecture 3.2)
4.1) DFT: Phonons in Density Functional Theory (Lecture 4.1)
4.2) DFT: IR Spectra and Dielectric constants (Lecture 4.2)
5.1) DFT: Band Structure and Optical Spectra (Lecture 5.1)
5.2) DFT: Limitations of Density Functional Theory (DFT) and post-DFT methods (Lecture 5.2)
Density Functional Theory Hands-on Tutorials	Feliciano Giustino / Betul Pamuk
DFT:Basic Linux commands, compilation of the Quantum Espresso package, and an example Si calculation (Tutorial 1.1) (Giustino)
DFT: Equilibrium structure and binding energy of a diatomic molecule Cl2 (Tutorial 2.1) (Giustino)
DFT: Automatic optimization of atomic coordinates of Cl2 and unit cell of graphite, elastic constants of diamond (Tutorial 3.1) (Pamuk)
DFT: Stretching frequency of a diatomic molecule Cl2, phonon dispersion relations of diamond, and LO-TO splitting, IR activity, and dielectric constant of GaAs (4.1 Tutorial) (Pamuk)
DFT:Band structure, and visualizing Kohn-Sham wavefunctions of Si, and calculation of UV/Vis spectra of GaAs (Tutorial 5.1) (Pamuk)
Collaboration (Team Building) - Lynne Vincent (Syracuse University)
2018 Colaboration-Team Building

Speakers & Bios

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.

Betül Pamuk
Research Associate, Applied and Engineering Physics & PARADIM
Cornell University

Betül Pamuk has obtained her B.S. degree from Bilkent University; and M.A. and Ph.D. from Stony Brook University. She was a postdoctoral researcher at Pierre et Marie Curie Campus of Sorbonne Université and is currently a research associate staff scientist for PARADIM at Cornell University. She has been working on computational condensed matter physics using first-principles calculations. Her research is focused on understanding the effect of phonons on the atomic and electronic structure.

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.

(click on links below to view)

An introduction to density functional theory for experimentalists (Feliciano Guistino)

Blocktabs:2018 Summer School Schedule/Agenda

Overview
Speakers & Bios
Handouts

Click on titles to view videos

DFT (Summer School 2018)	Presenter
Density Functional Theory Lectures	Feliciano Giustino
1.1) DFT: Ab initio Materials Modeling (Lecture 1.1)
1.2) DFT: Many Body Problem (Lecture 1.2)
2.1) DFT: Conceptual foundations of Density Functional Theory (Lecture 2.1)
2.2) DFT: Plane Waves and Pseudopotentials (Lecture 2.2)
3.1) DFT: Equilibrium structures (Lecture 3.1)
3.2) DFT: Elastic Properties (Lecture 3.2)
4.1) DFT: Phonons in Density Functional Theory (Lecture 4.1)
4.2) DFT: IR Spectra and Dielectric constants (Lecture 4.2)
5.1) DFT: Band Structure and Optical Spectra (Lecture 5.1)
5.2) DFT: Limitations of Density Functional Theory (DFT) and post-DFT methods (Lecture 5.2)
Density Functional Theory Hands-on Tutorials	Feliciano Giustino / Betul Pamuk
DFT:Basic Linux commands, compilation of the Quantum Espresso package, and an example Si calculation (Tutorial 1.1) (Giustino)
DFT: Equilibrium structure and binding energy of a diatomic molecule Cl2 (Tutorial 2.1) (Giustino)
DFT: Automatic optimization of atomic coordinates of Cl2 and unit cell of graphite, elastic constants of diamond (Tutorial 3.1) (Pamuk)
DFT: Stretching frequency of a diatomic molecule Cl2, phonon dispersion relations of diamond, and LO-TO splitting, IR activity, and dielectric constant of GaAs (4.1 Tutorial) (Pamuk)
DFT:Band structure, and visualizing Kohn-Sham wavefunctions of Si, and calculation of UV/Vis spectra of GaAs (Tutorial 5.1) (Pamuk)
Collaboration (Team Building) - Lynne Vincent (Syracuse University)
2018 Colaboration-Team Building

Speakers & Bios

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.

Betül Pamuk
Research Associate, Applied and Engineering Physics & PARADIM
Cornell University

Betül Pamuk has obtained her B.S. degree from Bilkent University; and M.A. and Ph.D. from Stony Brook University. She was a postdoctoral researcher at Pierre et Marie Curie Campus of Sorbonne Université and is currently a research associate staff scientist for PARADIM at Cornell University. She has been working on computational condensed matter physics using first-principles calculations. Her research is focused on understanding the effect of phonons on the atomic and electronic structure.

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.

(click on links below to view)

An introduction to density functional theory for experimentalists (Feliciano Guistino)

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An Introduction to Density Functional Theory for Experimentalists

Scope and Objectives

Speakers & Bios

Blocktabs:2018 Summer School Schedule/Agenda

Speakers & Bios

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