University of Texas at Austin

Cross-
Cutting
Research Area

Computational Materials

Designing new materials, atom by atom

Combining the power of quantum mechanics and high-performance computing to predict materials’ properties at the atomic scale.

By understanding how electrons and nuclei interact at the quantum level, accurate predictions of the structural, electronic, optical and transport properties of materials can be made.

Computational Quantum Mechanics Applied to Materials

What is Computational Materials Science?

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.

Current research areas

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

Microscopic characterization of structural, electronic, optical and transport properties of advanced materials

Energy materials

Energy materials: solar cells, energy-efficient lighting

Materials for power electronics

Materials for power electronics: ultra-wide band gap materials

Nanomaterials

Nanomaterials: 2D materials and their heterostructures

Database driven search for new magnetic materials without rare earth elements.

Database driven search for new magnetic materials without rare earth elements

In-silicon high-throughput materials screening

In-silico high-throughput materials screening

Working with partners

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).

Centers and Groups

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

Center for Computational Materials

Center for Computational Molecular Sciences

News in brief

Small Is The New Big - Dr. Narayana Aluru

Profile

Nov. 12, 2021

Small Is The New Big - Dr. Narayana Aluru

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Oden Institute Joins the Forty for 40 Party

News

Sept. 22, 2021

Oden Institute Joins the Forty for 40 Party

  • First time Oden Institute participates in 40 hours for the Forty Acres  
  • Annual UT Austin fundraising event now in its ninth year

Read more at utexas

Introducing The 2021 Fellowship…

Feature

Aug. 31, 2021

Introducing The 2021 Fellowship…

  • 2021 Peter O'Donnell, Jr. Postdoctoral Fellows bring variety of new skillsets and diverse research interests
  • Scope of projects range from computational modeling at atomic scale to development of tsunami simulation techniques

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Powering the Next Advanced Materials Revolution

News

Aug. 19, 2021

Powering the Next Advanced Materials Revolution

  • NSF-funded project major boost for advanced materials research
  • Expected to improve prediction capabilities for novel materials design and expand applications in electronics, lighting, energy, and quantum technology

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Dingxin Fan Wins Best Student Paper Prize at PetroPhase 2021

News

July 12, 2021

Dingxin Fan Wins Best Student Paper Prize at PetroPhase 2021

  • PhD student wins highly-competitive award for research selected from over 100 poster presentations
  • Presentation outlines how to use noncontact atomic force microscopy to image, characterize and manipulate chemical structures

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When Life Gives You Lemons

Feature

July 7, 2021

When Life Gives You Lemons

  • Workshop covering the physics of electron-phonon interactions reaches huge audience
  • 177 participants from 38 countries 

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What Would You Do With 8,000 Nodes in 24 Hours?

News

Dec. 18, 2020

What Would You Do With 8,000 Nodes in 24 Hours?

  • Giustino selected to participate in the fourth Texascale Days event hosted by TACC
  • Quantum materials engineering group get exclusive access to Frontera supercomputer 

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Profile Dr. Joshua Leveillee

Profile

Oct. 19, 2020

Profile Dr. Joshua Leveillee

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