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DFT SS 2021

Density Functional Theory for Experimentalists

July 11-17, 2021DFT flier 2021

felliciano
Feliciano Giustino
Professor of Physics
University of Texas at Austin

 

 

Materials Modeling The goal of this Summer School is to introduce experimentalists to density-functional theory calculations and first-principles materials modeling. 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 modeling 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 modeling 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.

Betul teaching

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.

2021 DFT for Experimentalists Application

DFT SS 2021

Registration (incl. fees & meals) will be provided.  Attendees cover travel & lodging in affordable on-campus housing.  Participants from non-R1 U.S. research institutions and colleges are encouraged to apply for a travel/housing grant.

Proposed schedule:

Speakers list

Introduction to Density Functional Theory for Experimentalists

Sunday, July 11

  4:00pm – 5:00pm

Registration

Location TBA

  5:00pm – 6:00pm

Computer set-up

  6:00pm – 7:00pm

Dinner

 

  7:00pm – 8:30pm

Interdisciplinary collaboration, Prof. Lynne Vincent

 

Monday, July 12

  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

Social Activity TBA

    For those who signed up in advance

  6:30pm – 7:30pm

Dinner location TBA

Address TBA

Tuesday, July 13

  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 location TBA

              Address TBA

Wednesday, July 14

 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 hands-on session

 

 3:45pm ­– 5:00 pm

Social Activity TBA

For those who signed up in advance

 6:30pm – 7:30 pm

Dinner location TBA

     Address TBA

Thursday, July 15

  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 location TBA

Address TBA

Friday, July 16

  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 location TBA

             Address TBA

Saturday, July 17

  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

 

 1:30pm – 2:15pm

Practical Lecture

 

  2:15pm – 2:30 pm

Break

 

  2:30pm – 4:30pm

Hands-On Sessions