Solving Materials Problems with a Quantum Computer

July 29, 2020

July 29, 2020 — Quantum computers have enormous potential for calculations using novel algorithms and involving amounts of data far beyond the capacity of today’s supercomputers. While such computers have been built, they are still in their infancy and have limited applicability for solving complex problems in materials science and chemistry. For example, they only permit the simulation of the properties of a few atoms for materials research.

Artistic rendering of atomic structure of silicon carbide crystal showing defect (purple circle) and region of interest identified with quantum mechanical theory (silver sphere). Image courtesy of University of Chicago.

Scientists at the U.S. Department of Energy’s (DOE) Argonne National Laboratory and the University of Chicago (UChicago) have developed a method paving the way to using quantum computers to simulate realistic molecules and complex materials, whose description requires hundreds of atoms.

Ours is a powerful forward-looking strategy in computational materials science with the potential of predicting the properties of complex materials more accurately than the most advanced current methods can do at present.” — Marco Govoni, assistant scientist in the Materials Science division and Center for Molecular Engineering at Argonne

The research team is led by Giulia Galli, director of the Midwest Integrated Center for Computational Materials (MICCoM), a group leader in Argonne’s Materials Science division and a member of the Center for Molecular Engineering at Argonne. Galli is also the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and a Professor of Chemistry at UChicago. She worked on this project with assistant scientist Marco Govoni and graduate student He Ma, both part of Argonne’s Materials Science division and UChicago.

Our newly developed calculational method,” Galli said, ​greatly improves on the accuracy attainable with existing quantum mechanical methods regarding calculations for specific defects in crystalline materials, and we have implemented it on a quantum computer.”

In the last three decades, quantum mechanical theoretical approaches have played an important role in predicting the properties of materials relevant to quantum information science and functional materials for energy applications, encompassing catalysts and energy storage systems. However, these approaches are computationally demanding, and it is still challenging to apply them to complex, heterogeneous materials.

In our research we developed a quantum embedding theory that permitted the simulation of ​spin defects’ in solids by coupling quantum and classical computing hardware,” Govoni said. These types of defects in solids have applicability to the development of materials for quantum information processing and nanoscale sensing applications far beyond current capabilities.

Ours is a powerful forward-looking strategy in computational materials science with the potential of predicting the properties of complex materials more accurately than the most advanced current methods can do at present,” Govoni added.

The team first tested the quantum embedding method on a classical computer, applying it to the calculations of the properties of spin defects in diamond and silicon carbide. ​Past researchers have extensively studied defects in both diamond and silicon carbide, so we had abundant experimental data to compare with our method’s predictions,” said Ma. The good agreement between theory and experiment gave the team confidence in their method’s reliability.

The team then moved on to test the same calculations on a quantum simulator and finally on the IBM Q5 Yorktown quantum computer. The results confirmed the high accuracy and effectiveness of their quantum embedding method, establishing a stepping stone to solving many different kinds of materials science problems on a quantum computer.

Galli noted that, ​With the inevitable maturity of quantum computers, we expect our approach will be applicable to the simulation of regions of interest in molecules and materials for the understanding and discovery of catalysts and new drugs, as well as aqueous solutions containing complex dissolved species.”

Galli’s team is part of MICCoM, headquartered at Argonne; the Chicago Quantum Exchange, headquartered at UChicago; and the QISpin project funded by the Air Force Office of Scientific Research.

Their research leveraged the WEST software developed within MICCoM and made use of several computing resources besides the publicly available IBM quantum computer: the Argonne Leadership Computing Facility and the National Energy Research Scientific Computing Center, both DOE Office of Science User Facilities; and the University of Chicago Research Computing Center.

The team’s work is presented in an article entitled ​Quantum Simulations of Materials on Near-term Quantum Computer” that appears in the July 2020 issue of npj Computational Materials. The research received support from the DOE Office of Science and the Air Force Office of Scientific Research.

About The Argonne Leadership Computing Facility

The Argonne Leadership Computing Facility provides supercomputing capabilities to the scientific and engineering community to advance fundamental discovery and understanding in a broad range of disciplines. Supported by the U.S. Department of Energy’s (DOE’s) Office of Science, Advanced Scientific Computing Research (ASCR) program, the ALCF is one of two DOE Leadership Computing Facilities in the nation dedicated to open science.

About Argonne National Laboratory

Argonne National Laboratory seeks solutions to pressing national problems in science and technology. The nation’s first national laboratory, Argonne conducts leading-edge basic and applied scientific research in virtually every scientific discipline. Argonne researchers work closely with researchers from hundreds of companies, universities, and federal, state and municipal agencies to help them solve their specific problems, advance America’s scientific leadership and prepare the nation for a better future. With employees from more than 60 nations, Argonne is managed by UChicago Argonne, LLC for the U.S. Department of Energy’s Office of Science.

About The U.S. Department of Energy’s Office of Science

The U.S. Department of Energy’s Office of Science is the single largest supporter of basic research in the physical sciences in the United States and is working to address some of the most pressing challenges of our time. For more information, visit https://​ener​gy​.gov/​s​c​ience.


Source: Joseph E. Harmon, Argonne National Laboratory

Subscribe to HPCwire's Weekly Update!

Be the most informed person in the room! Stay ahead of the tech trends with industy updates delivered to you every week!

New GE Simulations on Summit to Advance Offshore Wind Power

August 6, 2020

The wind energy sector is a frequent user of high-power simulations, with researchers aiming to optimize wind flows and energy production from the massive turbines. Now, researchers at GE are preparing to undertake a lar Read more…

By Oliver Peckham

Research: A Survey of Numerical Methods Utilizing Mixed Precision Arithmetic

August 5, 2020

Within the past years, hardware vendors have started designing low precision special function units in response to the demand of the machine learning community and their demand for high compute power in low precision for Read more…

By Hartwig Anzt and Jack Dongarra

Implement Photonic Tensor Cores for Machine Learning?

August 5, 2020

Researchers from George Washington University have reported an approach for building photonic tensor cores that leverages phase change photonic memory to implement a neural network (NN). Their novel architecture, reporte Read more…

By John Russell

HPE Keeps Cray Brand Promise, Reveals HPE Cray Supercomputing Line

August 4, 2020

The HPC community, ever-affectionate toward Cray and its eponymous founder, can breathe a (virtual) sigh of relief. The Cray brand will live on, encompassing the pinnacle of HPE's HPC portfolio. After announcing its i Read more…

By Tiffany Trader

Machines, Connections, Data, and Especially People: OAC Acting Director Amy Friedlander Charts Office’s Blueprint for Innovation

August 3, 2020

The path to innovation in cyberinfrastructure (CI) will require continued focus on building HPC systems and secure connections between them, in addition to the increasingly important goals of data best practices and work Read more…

By Ken Chiacchia, Pittsburgh Supercomputing Center/XSEDE

AWS Solution Channel

AWS announces the release of AWS ParallelCluster 2.8.0

AWS ParallelCluster is a fully supported and maintained open source cluster management tool that makes it easy for scientists, researchers, and IT administrators to deploy and manage High Performance Computing (HPC) clusters in the AWS cloud. Read more…

Intel® HPC + AI Pavilion

Supercomputing the Pandemic: Scientific Community Tackles COVID-19 from Multiple Perspectives

Since their inception, supercomputers have taken on the biggest, most complex, and most data-intensive computing challenges—from confirming Einstein’s theories about gravitational waves to predicting the impacts of climate change. Read more…

Nvidia Said to Be Close on Arm Deal

August 3, 2020

GPU leader Nvidia Corp. is in talks to buy U.K. chip designer Arm from parent company Softbank, according to several reports over the weekend. If consummated, analysts said the acquisition would cement Nvidia’s stat Read more…

By George Leopold

Implement Photonic Tensor Cores for Machine Learning?

August 5, 2020

Researchers from George Washington University have reported an approach for building photonic tensor cores that leverages phase change photonic memory to implem Read more…

By John Russell

HPE Keeps Cray Brand Promise, Reveals HPE Cray Supercomputing Line

August 4, 2020

The HPC community, ever-affectionate toward Cray and its eponymous founder, can breathe a (virtual) sigh of relief. The Cray brand will live on, encompassing th Read more…

By Tiffany Trader

Machines, Connections, Data, and Especially People: OAC Acting Director Amy Friedlander Charts Office’s Blueprint for Innovation

August 3, 2020

The path to innovation in cyberinfrastructure (CI) will require continued focus on building HPC systems and secure connections between them, in addition to the Read more…

By Ken Chiacchia, Pittsburgh Supercomputing Center/XSEDE

Nvidia Said to Be Close on Arm Deal

August 3, 2020

GPU leader Nvidia Corp. is in talks to buy U.K. chip designer Arm from parent company Softbank, according to several reports over the weekend. If consummated Read more…

By George Leopold

Intel’s 7nm Slip Raises Questions About Ponte Vecchio GPU, Aurora Supercomputer

July 30, 2020

During its second-quarter earnings call, Intel announced a one-year delay of its 7nm process technology, which it says it will create an approximate six-month shift for its CPU product timing relative to prior expectations. The primary issue is a defect mode in the 7nm process that resulted in yield degradation... Read more…

By Tiffany Trader

PEARC20 Plenary Introduces Five Upcoming NSF-Funded HPC Systems

July 30, 2020

Five new HPC systems—three National Science Foundation-funded “Capacity” systems and two “Innovative Prototype/Testbed” systems—will be coming onlin Read more…

By Ken Chiacchia, Pittsburgh Supercomputing Center/XSEDE

Nvidia Dominates Latest MLPerf Training Benchmark Results

July 29, 2020

MLPerf.org released its third round of training benchmark (v0.7) results today and Nvidia again dominated, claiming 16 new records. Meanwhile, Google provided e Read more…

By John Russell

$39 Billion Worldwide HPC Market Faces 3.7% COVID-related Drop in 2020

July 29, 2020

Global HPC market revenue reached $39 billion in 2019, growing a healthy 8.2 percent over 2018, according to the latest analysis from Intersect360 Research. A 3 Read more…

By Tiffany Trader

Supercomputer Modeling Tests How COVID-19 Spreads in Grocery Stores

April 8, 2020

In the COVID-19 era, many people are treating simple activities like getting gas or groceries with caution as they try to heed social distancing mandates and protect their own health. Still, significant uncertainty surrounds the relative risk of different activities, and conflicting information is prevalent. A team of Finnish researchers set out to address some of these uncertainties by... Read more…

By Oliver Peckham

Supercomputer-Powered Research Uncovers Signs of ‘Bradykinin Storm’ That May Explain COVID-19 Symptoms

July 28, 2020

Doctors and medical researchers have struggled to pinpoint – let alone explain – the deluge of symptoms induced by COVID-19 infections in patients, and what Read more…

By Oliver Peckham

Intel’s 7nm Slip Raises Questions About Ponte Vecchio GPU, Aurora Supercomputer

July 30, 2020

During its second-quarter earnings call, Intel announced a one-year delay of its 7nm process technology, which it says it will create an approximate six-month shift for its CPU product timing relative to prior expectations. The primary issue is a defect mode in the 7nm process that resulted in yield degradation... Read more…

By Tiffany Trader

Supercomputer Simulations Reveal the Fate of the Neanderthals

May 25, 2020

For hundreds of thousands of years, neanderthals roamed the planet, eventually (almost 50,000 years ago) giving way to homo sapiens, which quickly became the do Read more…

By Oliver Peckham

10nm, 7nm, 5nm…. Should the Chip Nanometer Metric Be Replaced?

June 1, 2020

The biggest cool factor in server chips is the nanometer. AMD beating Intel to a CPU built on a 7nm process node* – with 5nm and 3nm on the way – has been i Read more…

By Doug Black

Neocortex Will Be First-of-Its-Kind 800,000-Core AI Supercomputer

June 9, 2020

Pittsburgh Supercomputing Center (PSC - a joint research organization of Carnegie Mellon University and the University of Pittsburgh) has won a $5 million award Read more…

By Tiffany Trader

Nvidia Said to Be Close on Arm Deal

August 3, 2020

GPU leader Nvidia Corp. is in talks to buy U.K. chip designer Arm from parent company Softbank, according to several reports over the weekend. If consummated Read more…

By George Leopold

Nvidia’s Ampere A100 GPU: Up to 2.5X the HPC, 20X the AI

May 14, 2020

Nvidia's first Ampere-based graphics card, the A100 GPU, packs a whopping 54 billion transistors on 826mm2 of silicon, making it the world's largest seven-nanom Read more…

By Tiffany Trader

Leading Solution Providers

Contributors

Honeywell’s Big Bet on Trapped Ion Quantum Computing

April 7, 2020

Honeywell doesn’t spring to mind when thinking of quantum computing pioneers, but a decade ago the high-tech conglomerate better known for its control systems waded deliberately into the then calmer quantum computing (QC) waters. Fast forward to March when Honeywell announced plans to introduce an ion trap-based quantum computer whose ‘performance’ would... Read more…

By John Russell

Australian Researchers Break All-Time Internet Speed Record

May 26, 2020

If you’ve been stuck at home for the last few months, you’ve probably become more attuned to the quality (or lack thereof) of your internet connection. Even Read more…

By Oliver Peckham

15 Slides on Programming Aurora and Exascale Systems

May 7, 2020

Sometime in 2021, Aurora, the first planned U.S. exascale system, is scheduled to be fired up at Argonne National Laboratory. Cray (now HPE) and Intel are the k Read more…

By John Russell

‘Billion Molecules Against COVID-19’ Challenge to Launch with Massive Supercomputing Support

April 22, 2020

Around the world, supercomputing centers have spun up and opened their doors for COVID-19 research in what may be the most unified supercomputing effort in hist Read more…

By Oliver Peckham

Joliot-Curie Supercomputer Used to Build First Full, High-Fidelity Aircraft Engine Simulation

July 14, 2020

When industrial designers plan the design of a new element of a vehicle’s propulsion or exterior, they typically use fluid dynamics to optimize airflow and in Read more…

By Oliver Peckham

$100B Plan Submitted for Massive Remake and Expansion of NSF

May 27, 2020

Legislation to reshape, expand - and rename - the National Science Foundation has been submitted in both the U.S. House and Senate. The proposal, which seems to Read more…

By John Russell

John Martinis Reportedly Leaves Google Quantum Effort

April 21, 2020

John Martinis, who led Google’s quantum computing effort since establishing its quantum hardware group in 2014, has left Google after being moved into an advi Read more…

By John Russell

Google Cloud Debuts 16-GPU Ampere A100 Instances

July 7, 2020

On the heels of the Nvidia’s Ampere A100 GPU launch in May, Google Cloud is announcing alpha availability of the A100 “Accelerator Optimized” VM A2 instance family on Google Compute Engine. The instances are powered by the HGX A100 16-GPU platform, which combines two HGX A100 8-GPU baseboards using... Read more…

By Tiffany Trader

  • arrow
  • Click Here for More Headlines
  • arrow
Do NOT follow this link or you will be banned from the site!
Share This