HybriD^3 Theory Training Workshop, September 28-29, 2018

September 12, 2018

We are holding a training workshop that introduces students and other early-career scientists to theory and practical applications of atomistic modeling techniques in materials science, chemistry, and condensed matter physics, particularly first-principles electronic structure calculations, through a two-day program of lectures and hands-on sessions. The hands-on sessions will center around application of density-functional theory (DFT). This workshop is open to any interested participants and offered as part of the NSF-DMREF funded "HybriD3" consortium (DMR-1728921/1729297) in support of the Materials Genome Initiative and the NSF Software Infrastructure for Sustained Innovation program.

Any opinions, findings, and conclusions or recommendations expressed here are those of the organizers/lecturers and do not necessarily reflect the views of the National Science Foundation.

Participants: PhD students and other early-career scientists who are interested in learning about theory and practical application of modern density functional theory (DFT) calculations in the context of materials research. Early-career theory/computational PhD students as well as PhD students from experimental research groups who are interested in using computation in aid of their research. Master-level and undergraduate students who are interested in the topic. We have room for up to 30 participants - the tutorial room is equipped with computers.

Dates: 9AM, September 28 (Friday) and September 29 (Saturday), 2018

Location: Duke University campus

Morning Lectures: Hudson Hall Engineering Building, Room 125
Afternoon Hands-on Tutorials: Fitzpatrick Center (FCIEMAS), Room B209

Parking: Duke University visitor parking information

Cost: There is no cost for the participation. However, the participants are expected to arrange their own meals and accommodation (if necessary) during the workshop.

Registration/Application: We have space for up to 30 students. Applicants will be notified of their acceptance by 9/10.

* The participants will receive an email with detailed instructions on where to meet on Duke University for the workshop, etc., in early-to-mid September.

Workshop Schedule

Day 1: 9/28 (Friday)
Morning (9 AM~): Lectures
First-Principles Quantum Mechanical Theory of Materials: Prof. Elena Jakubikova (NCSU)
Exchange and correlation effects: Prof. Weitao Yang (Duke Univ.)
van der Waals interaction: Prof. Timo Thonhauser (Wake Forest Univ.)
Lunch break (there are several cafeterias on campus)
Practical DFT w/ numerical atomic orbitals: Prof. Volker Blum (Duke Univ.)
Afternoon (2:30 PM~): Hands-on Tutorials
Introduction to DFT simulations of Molecules and Solids (~3 hrs - Blum group)

Day 2: 9/29 (Saturday)
Morning (9 AM~): Lectures
Practical DFT w/ plane-waves: Prof. Natalie Holzwarth (Wake Forest Univ.)
Potential energy surface and Molecular Dynamics (MD) simulations: Prof. Yara Yingling (NCSU)
Dynamics, from First-Principles MD to Ehrenfest Dynamics: Prof. Yosuke Kanai (UNC Chapel Hill)
Lunch break (there are several cafeterias on campus)
Afternoon (1:30 PM~): Hands-on Tutorials
Simulating Dynamics of Atoms and Electrons using DFT (~3 hrs - Kanai group)

There will be lecture breaks during which the participants/lectures/tutors can socialize and discuss research.

Sponsors: UNC Research Computing, UNC Chemistry, and Duke University Program in Materials Science

Volker Blum (Duke University): volker.blum@duke.edu
Yosuke Kanai (University of North Carolina at Chapel Hill): ykanai@unc.edu