| NSF Org: |
DMR Division Of Materials Research |
| Recipient: |
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| Initial Amendment Date: | June 15, 2020 |
| Latest Amendment Date: | June 15, 2020 |
| Award Number: | 2007638 |
| Award Instrument: | Standard Grant |
| Program Manager: |
Daryl Hess
dhess@nsf.gov (703)292-4942 DMR Division Of Materials Research MPS Directorate for Mathematical and Physical Sciences |
| Start Date: | August 1, 2020 |
| End Date: | July 31, 2022 (Estimated) |
| Total Intended Award Amount: | $117,867.00 |
| Total Awarded Amount to Date: | $117,867.00 |
| Funds Obligated to Date: |
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| History of Investigator: |
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| Recipient Sponsored Research Office: |
110 INNER CAMPUS DR AUSTIN TX US 78712-1139 (512)471-6424 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
201 E. 24th St Austin TX US 78712-1229 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): |
CONDENSED MATTER & MAT THEORY, CI REUSE |
| Primary Program Source: |
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| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.049 |
ABSTRACT
NONTECHNICAL SUMMARY
This award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. The focus of this summer school will be on calculating how electrons interact with oscillations of atoms in the crystal, or phonons starting from fundamental understanding of electrons and atoms, the building blocks of materials. The electron-phonon interaction plays an important in determining the temperature dependence of many electronic and optical properties of solids, and plays a central role in technologically important phenomena, from charge and heat transport to superconductivity and light-driven phase transitions. With rapid progress in materials design and data-driven materials discovery there is a growing need for more advanced computational methods that start from the atomic level together with their implementation in software to describe complex functional properties of materials and materials systems with predictive accuracy.
This summer school will bring together expertise from across the nation and the world to introduce participants to advanced first principles methods for calculating electron-phonon physics and related materials properties, including lectures on the quantum mechanical theory of systems of many particles, software implementations, and hands-on training sessions. The school will be followed by a hackathon event guided by experts from the Texas Advanced Computing Center, and devoted to creating and maintaining sustainable cyberinfrastructure. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers.
This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow?s cyberinfrastructure. This school will also foster partnerships between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritized
in order to increase diversity in STEM. An event dedicated to diversity and inclusion will be held
during the school.
TECHNICAL SUMMARY
This award supports a summer school activity to train graduate students, postdoctoral scholars, faculty members, and research scientists in modern approaches to predictive calculations for materials and particularly their electronic properties. The school is currently planned to take place June 14 to June 20, 2021 at the University of Texas - Austin. The organizers have flexible backup plans including conversion to a virtual summer school, to compensate for Covid-19 related contingencies. This school will introduce researchers to state-of-the art techniques for predictive first principles calculations of electronic, optical, and transport properties of materials at finite temperature. By the end of the school participants will be able to compute electron-phonon couplings, band structures including zero-point quantum fluctuations and temperature effects, optical properties including phonon-assisted quantum processes, critical temperature and superconducting gap of phonon mediated superconductors, electron and hole mobilities in semiconductors, the resistivity of metals, and polaronic properties. These properties are essential for designing the materials that will underpin future technology, including solar cells, displays, touch screens, superconducting cables, portable electronics, batteries, and quantum computers. There is currently no specialized training available in this area; this school fills a significant gap in the education of the next generation of physicists, chemists, materials scientists, and engineers.
This school will contribute to developing a globally competitive STEM workforce by exposing participants to advanced techniques in computational materials modelling and design. By training participants into best practices in scientific computing and software development, the school will contribute to educating scientists and engineers that will go on to build tomorrow?s cyberinfrastructure. The school will also foster partnership between academia and industry by delivering training in techniques that can be employed in an industrial setting, and by doing so it will contribute to increasing the economic competitiveness of the United States. Participation of underrepresented minorities, women, and persons with disabilities will be encouraged and prioritized in order to increase diversity in STEM. An event dedicated to diversity and inclusion will be held during the school.
This award by the Division of Materials Research within the NSF Directorate of Mathematical and Physical Sciences is jointly supported by the NSF Office of Advanced Cyberinfrastructure in the Directorate of Computer and Information Science and Engineering.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
PROJECT OUTCOMES REPORT
Disclaimer
This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.
This award supported the training of graduate students and postdoctoral researchers in computational condensed matter physics and materials design at the atomic scale. The scientific focus of the award was on the physics of electron-phonon interactions. Electrons are the elementary carriers of electric charge in electronic devices such as cell phones, computers, solar panels, and batteries. Phonons are the energy quanta associated with the vibrations of atoms in solids. Electrons and phonons can exchange energy and momentum in a process called ?electron-phonon interaction? (EPI). This EPI is responsible for a wide variety of physical phenomena, from the resistivity of metals to the phenomenon of superconductivity. During the past two decades, specialized theoretical techniques, numerical algorithms, and high-performance computing software have been developed to describe EPIs in solids with predictive and quantitative accuracy. This award supported a one-week long summer school devoted to training participants in state-of-the-art theories and computational methods for investigating EPIs. The school was held at the University of Texas, Austin, from Sunday 12 June 2022 to Sunday 19 June. We welcomed 75 participants in person, 18 instructors in person, and we streamed the morning lectures via Zoom to 155 remote participants. Therefore this school benefited a total of 248 scientists in the U.S. and abroad. The event consisted of 5 days of morning lectures and afternoon hands-on tutorials, plus a two-days coding hackathon during the weekend. Participants could choose to attend the school only, or both the school and the hackathon. Of the 75 in-person participants who attended the school, 55 participated in the weekend hackathon. In addition to these activities, the school hosted a poster session, a DEI workshop on social identities and implicit bias in STEM, a lecture on the future of high-performance computing, a visit to the Texas Advanced Computing Center (TACC), and a social dinner. All of the course materials have been made available to the general public via the school website (https://epw2022.oden.utexas.edu), and the morning lectures have been uploaded on YouTube (https://www.youtube.com/channel/UC7TxwDYsX3JCJP_yPn9OhZA). This award also supported the travel and subsistence expenses of 40 graduate students at U.S.-based institutions, and attracted participants from 36 institutions and 20 U.S. States. Remote participants joined us from 33 Countries around the world. The morning lectures covered introductions to density functional perturbation theory, maximally-localized Wannier functions, and the many-body theory of electron-phonon interactions. More specialized lectures covered the Boltzmann transport equation for carrier transport, the Migdal- Eliashberg theory of conventional superconductivity, the theory of phonon-assisted optical processes, and many-body perturbation theory using the GW method. The afternoon tutorials included an introduction to multiple first-principles codes such as Quantum ESPRESSO, wannier90, EPW, and BerkeleyGW, as well as an overview of the exercises that participants were encouraged to solve. Each lecture was 1h long, and we typically had 3 lectures every morning. Each tutorial block consisted of 2h, including 30min of introduction and 1h30m of hands-on exercises. During the exercises, several TAs were helping participants and answering questions. During the weekend of Saturday 18 and Sunday 18 June, we run hackathon sessions consisting of simple programming exercises on Quantum ESPRESSO, EPW, and BerkeleyGW. The purpose of these exercises was to promote programming literacy among participants and to inspire them to become more familiar with the inner workings of these codes and develop a deeper understanding of the underlying theories and algorithms. Overall, participants feedback was very positive. We hope that this school contributed to further developing the STEM workforce by exposing participants to advanced techniques in computational materials modeling and design and by increasing awareness of and interest in scientific computing and software development.
Last Modified: 07/05/2022
Modified by: Feliciano Giustino
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