Cross-
Cutting
Research Area
Designing new materials, atom by atom
The predictive accuracy of computer-aided simulations of materials is evolving rapidly to become an essential tool in materials science research. Well-established theories, implemented into highly efficient software, running on the world’s fastest supercomputers, provide unprecedented opportunities to explore the vast landscape of atomic configurations by which novel materials can be formed. This has the potential to greatly accelerate the characterization, optimization and discovery of new advanced materials for renewable energy, efficient lighting, next generation electronics and quantum computing.
Research is multifaceted, ranging from foundational advances in theory, methods and algorithms, to real-world impact in grand challenge problems.
Microscopic characterization of structural, electronic, optical and transport properties of advanced materials
Energy materials: solar cells, energy-efficient lighting
Materials for power electronics: ultra-wide band gap materials
Nanomaterials: 2D materials and their heterostructures
Database driven search for new magnetic materials without rare earth elements
In-silico high-throughput materials screening
Current partnerships include collaborations with the group of Prof. Li Shi at the UT Department of Mechanical Engineering, the group of Prof. Chih-Kang Shih at the UT Department of Physics, the group of Alex Demkov, Dr. C.Z. Wang at Iowa State and Profs. Dave Sellmyer and Xiaoshan Xu at the University of Nebraska (collaboration details).
To learn more about projects and people in Computational Materials, explore the centers and groups with research activities in this cross-cutting research area.
Center for Quantum Materials Engineering
News
July 3, 2024
Feliciano Giustino, Director of the Center for Quantum Materials Engineering, served as the lead organizer for this week-long event hosting graduate students from around the country.
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June 26, 2024
Supercomputer simulations reveal topological vortices in polaron quasiparticles.
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May 16, 2024
Gavini’s talk delved into the intricate world of electronic structure calculations, particularly those utilizing density functional theory (DFT). This is the first in a series of Distinguished Lectures at the Oden Institute.
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May 19, 2023
Scientists using supercomputer simulations and atomic resolution microscopes have imaged the signatures of electron orbitals.
Oden Institute core faculty member James R. Chelikowsky co-authored the study published in March 2023 in the journal Nature Communications.
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March 24, 2023
New advances in scientists' hunt for developing cutting-edge materials used in organic light-emittig diodes (OLED) TV's, touchscreens and more.
Supercomputers have helped scientists map for the first time the conditions that characterize polarons in 2D materials, the thinnest materials that have ever been made.
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Feb. 28, 2023
Testing the limits on the most powerful U.S. academic supercomputer.
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Nov. 3, 2022
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Oct. 31, 2022
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Oct. 24, 2022
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Sept. 12, 2022
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July 21, 2022
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June 16, 2022
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May 18, 2022
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May 18, 2022
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April 12, 2022
Media Coverage
Feb. 24, 2022
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Dec. 7, 2021
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Sept. 22, 2021
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Aug. 31, 2021
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Aug. 19, 2021
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July 12, 2021
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July 7, 2021
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Dec. 18, 2020