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Nanodiamonds and Beyond: Designing Carbon Materials with Artificial Intelligence at Exascale

by Argonne National Laboratory   Key Takeaways Carbon is one of nature’s most versatile elements, capable of forming materials that are stronger than steel, lighter than plastic and adaptable to countless applications. Using powerful supercomputers and artificial intelligence and drawing on expertise in multiple disciplines, Argonne scientists are learning to…
Katie BetheaKatie BetheaMarch 16, 20266 min

Frontier Simulations Spin Up New Details for Quantum Understanding

Researchers used the world’s fastest supercomputer for open science to uncover new insights that could pave the way for the next generation of quantum computing, sensing and communications technologies through more efficient control of quantum materials and their properties. The study conducted on the Frontier supercomputer at the Department of…
Matt LakinMatt LakinNovember 17, 20256 min

Frontier Simulations Could Help Build a Better Diamond

The world’s fastest supercomputer helped researchers simulate synthesizing a material harder and tougher than diamond — or any other substance on Earth. The study used Frontier, the HPE Cray EX supercomputing system at the Department of Energy’s Oak Ridge National Laboratory, to predict the likeliest strategy to synthesize such a…
Matt LakinMatt LakinJuly 26, 20247 min
RTX

Summit Helps Forge Stronger Flights

Titanium alloys serve as cornerstone materials for the aerospace industry — stronger and lighter than steel, resistant to rust and corrosion and resilient past the melting points of most other metals. Companies such as RTX, formerly Raytheon Technologies, rely on these sturdy alloys to build such vital machinery as jet-engine turbine…
Matt LakinMatt LakinApril 30, 20248 min

Frontier Search for Lightweight, Flexible Alloys Wins Gordon Bell Prize

A team of eight scientists won the Association for Computing Machinery’s 2023 Gordon Bell Prize for their study that used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy. The ACM Gordon Bell Prize recognizes outstanding achievement in high-performance…
Matt LakinMatt LakinNovember 16, 20233 min

Big Flex for Big Science

Researchers used the world’s first exascale supercomputer to run one of the largest simulations of an alloy ever and achieve near-quantum accuracy. The study led by the University of Michigan’s Vikram Gavini employed Frontier, the 1.14-exaflop HPE Cray EX supercomputer at the Department of Energy’s Oak Ridge National Laboratory, to…
Matt LakinMatt LakinNovember 14, 20235 min
Exascale new frontier OLCF Banner

Exascale’s New Frontier: EXAALT

PI: Danny Perez, Los Alamos National Laboratory In 2016, the Department of Energy’s Exascale Computing Project (ECP) set out to develop advanced software for the arrival of exascale-class supercomputers capable of a quintillion (1018) or more calculations per second. That leap meant rethinking, reinventing and optimizing dozens of scientific applications…
Coury TurczynCoury TurczynNovember 10, 20235 min
cicada wing nanosurface

Advancing Nanoscience Through Largescale MD Simulations

Over the past decade, teams of engineers, chemists and biologists have analyzed the physical and chemical properties of cicada wings, hoping to unlock the secret of their ability to kill microbes on contact. If this function of nature can be replicated by science, it may lead to products with inherently…
Coury TurczynCoury TurczynJuly 14, 20239 min
perovskite layers

Layered Perovskite Power

Using the Summit supercomputer at the US Department of Energy’s (DOE’s) Oak Ridge National Laboratory (ORNL), researchers at Lawrence Berkeley National Laboratory (Berkeley Lab) have confirmed and explained the results of an experiment to synthesize a new crystalline material that may hold promising applications. Composed of alternating atomic layers of…
Coury TurczynCoury TurczynMay 12, 20226 min
Frontier data center image

Forging Ahead with Frontier: Ready to Crush Science

Computational users at the Oak Ridge Leadership Computing Facility (OLCF) are running scientific codes on Frontier’s architecture in the form of a powerful test system at the OLCF called Crusher. Frontier, an HPE Cray EX supercomputer capable of 1018 calculations per second—or 10 with 18 zeroes—was installed in late 2021 and is…
Rachel McDowellRachel McDowellMarch 28, 20228 min
Using quantum Monte Carlo methods, the researchers simulated bulk VO2. Yellow and turquoise represent changes in electron density between the excited and ground states of a compound composed of oxygen, in red, and vanadium, in blue, which allowed them to evaluate how an oxygen vacancy, in white, can alter the compound’s properties.

Artificially Altered Material Could Accelerate Neuromorphic Device Development

Neuromorphic devices — which emulate the decision-making processes of the human brain — show great promise for solving pressing scientific problems, but building physical systems to realize this potential presents researchers with a significant challenge. An international team has gained additional insights into a material compound called vanadium oxide, or…
Elizabeth RosenthalElizabeth RosenthalJanuary 25, 20228 min
Visualization of an aerosolized SARS-CoV-2 particle with various components inside and outside the particle.

2021 at the OLCF: Year in Review

In 2021, supercomputing at the US Department of Energy's (DOE's) Oak Ridge National Laboratory (ORNL) enabled new scientific breakthroughs amid the global pandemic. From modeling small particles called quarks to simulating turbulence in fusion reactors, the Oak Ridge Leadership Computing Facility's (OLCF's) flagship supercomputer, Summit, continued to provide unprecedented opportunities…
Rachel McDowellRachel McDowellDecember 30, 202113 min

Shape-Based Model Sheds Light on Simplified Protein Binding

Can something as simple as shape fully determine whether or not proteins will bind together? Scientists are commissioning supercomputers to find out. A team led by Sharon Glotzer, distinguished professor and department chair of chemical engineering at the University of Michigan (UM), used the 200-petaflop Summit supercomputer at the US…
Rachel McDowellRachel McDowellAugust 9, 20217 min

Computer Simulations Shed Light on Nanomaterial Structures

2D nanomaterials, with a thickness of a single layer of atoms, have unique electrical and optical properties that make them good candidates for use in electronics and optical sensors. An increasing range of these ultrathin materials can now be synthesized, and the ways in which they emit and absorb light…
Rachel McDowellRachel McDowellApril 22, 20216 min

Summit Helps Predict Molecular Breakups

Designing materials with certain properties is the first step to making computer chips that can store more information, superconductors that could help to solve the world’s energy problems, and drugs that work more efficiently in the human body. The transition metals in the periodic table of elements are crucial to…
Rachel McDowellRachel McDowellJune 24, 20207 min