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

New Nanoscale 3D Printing Technique Could Solve Vexing Bottlenecks in High-Throughput Nanomanufacturing

News

Nov. 3, 2022

New Nanoscale 3D Printing Technique Could Solve Vexing Bottlenecks in High-Throughput Nanomanufacturing

  • Researchers will use holograms to create solid 3D structures at nanoscale
  • They are also developing a data processing model to give real-time feedback about efficacy of process

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James Chelikowsky Wins Feynman Prize

News

Oct. 31, 2022

James Chelikowsky Wins Feynman Prize

  •  Director of the Center for Computational Materials awarded 2022 Foresight Institute Feynman Prize for Theory 
  • Professor of physics, chemistry and chemical engineering pioneered the use of computational approaches to understand and predict the properties of materials at the nanoscale

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Department of Energy Selects Timothy Liao for Graduate Student Research Program

News

Oct. 24, 2022

Department of Energy Selects Timothy Liao for Graduate Student Research Program

  • PhD student from Center for Computational Materials selected to participate in the Department of Energy's (DOE) Office of Science Graduate Student Research (SCGSR) program
  • ​"UT has been crucial in encouraging me to challenge myself to explore and engage"

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Postdoctoral Researcher Wins Schmidt Science Fellowship

News

Sept. 23, 2022

Postdoctoral Researcher Wins Schmidt Science Fellowship

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The Peter O’Donnell Jr. Postdoctoral Research Fellows 2022-2023

Feature

Sept. 12, 2022

The Peter O’Donnell Jr. Postdoctoral Research Fellows 2022-2023

  • O’Donnell Postdoctoral Fellowship provides funding for outstanding graduates to perform high-level, computational research with exceptional faculty in an interdisciplinary environment
  • Five new postdoctoral researchers join the Oden Institute community for the 2022-2023 academic year

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100,000 and Counting

News

July 21, 2022

100,000 and Counting

  • New record set for modeling silicon atoms
  • Researchers develop method for calculating the energy distribution function, or “density of states,” for over 100,000 atomic models 

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Quantum Summer School is Simultaneously Held In-Person and Virtually

News

July 6, 2022

Quantum Summer School is Simultaneously Held In-Person and Virtually

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Oden Institute Recognizes 2021-2022 Graduates

News

June 16, 2022

Oden Institute Recognizes 2021-2022 Graduates

  • Event honored 16 students that graduated in May 2022, as well as eight other students who graduated throughout the 2021-2022 academic year
  • "Congratulations to all our PhD and Master's graduate students. Collectively, you represent an incredible set of accomplishments spanning computing, applied mathematics, statistics, machine learning, engineering, science, geoscience, and medicine."

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Oden Institute Awards Ceremony 2022

Feature

May 18, 2022

Oden Institute Awards Ceremony 2022

  • Awards Ceremony finally held in-person after two years of hiatus from COVID  
  • Staff, students and faculty celebrated and recognized for their significant contributions throughout the year

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Tackling Science’s Grand Challenges

News

May 18, 2022

Tackling Science’s Grand Challenges

  • Five successful applicants gain the opportunity to tackle some of society's most pressing challenges 
  • Researchers will take on a broad range of challenges - from water efficiencies, materials science at the exascale,  the development of more energy-efficient algorithms, as well as advancing individualized care for breast cancer patients     

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Barbara Wohlmuth Elected to German National Academy of Sciences

News

April 12, 2022

Barbara Wohlmuth Elected to German National Academy of Sciences

  • Significant honor puts Wohlmuth in the company of scientific figures like Albert Einstein, Max Planck, Charles Darwin and Marie Curie
  • Her election to the German National Academy of Sciences - as a computational applied mathematician – establishes the field as a principal core area for scientific knowledge

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Media Coverage

Feb. 24, 2022

Feliciano Giustino is Featured in Facebook Video on Quantum-Espresso

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Sustainable Mobility - Profile Donald Siegel

Profile

Jan. 3, 2022

Sustainable Mobility - Profile Donald Siegel

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Sodium-based Material Yields Stable Alternative to Lithium-ion Batteries

News

Dec. 7, 2021

Sodium-based Material Yields Stable Alternative to Lithium-ion Batteries

  • Sodium batteries highly stable and capable of recharging as quickly as a traditional lithium-ion battery
  • New sodium metal anode for rechargeable batteries resists the formation of dendrites

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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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O’Donnell Postdoctoral Fellow - Profile Joshua Leveillee

Profile

Oct. 19, 2020

O’Donnell Postdoctoral Fellow - Profile Joshua Leveillee

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