Search
Close this search box.

We are creating some awesome events for you. Kindly bear with us.

Exploring the Potential of Quantum Computers in Computational Chemistry

Researchers at the Pritzker School of Molecular Engineering (PME) and the Department of Chemistry at the University of Chicago are investigating the prospect of employing a quantum computer to solve atomic calculations in electronic structures with a complex molecule.

If the molecule is tiny and straightforward, quantum mechanical equations can be used to calculate the interactions between the atoms that make up the molecule or solid materials. However, the computational time required to solve these equations is prohibitive for complex molecules and materials, despite their crucial importance in fields such as materials engineering and drug creation. Quantum computers, then, can play a part in speeding up the calculation.

Co-author Giulia Galli called it “an exciting step towards using quantum computers to tackle challenging problems in computational chemistry.” The project was conducted by Marco Govoni, a Staff Scientist at Argonne and a Member of the UChicago Consortium for Advanced Science and Engineering (CASE).

Solving complex equations that determine how electrons interact and modelling how several probable structures compare to each other in terms of their total energy level are required to predict a material’s electronic structure.

Quantum computers can tackle some problems more rapidly and readily than traditional computers because they store information in qubits that can exist in the superposition of states. Whether quantum computers can solve the electronic structure problem of complex materials has been a heated dispute among computational chemists. However, current-day quantum computers are still somewhat small and yield noisy results.

Galli and her co-workers questioned if they could make any headway in developing the fundamental quantum computing methods needed to solve electrical structure issues on quantum computers despite these limitations.

“The question we wanted to address is what is possible to do with the current state of quantum computers,” said Govoni. We wondered if quantum computers may help solve fascinating problems in materials science, even if their answers were incoherent.

The team used U.S. tech company quantum computers in a hybrid simulation approach they developed. Their method involves performing some calculations with a small number of qubits (between four and six) and then running those results via a classical computer for further processing.

Benchen Huang, a graduate student at the Galli Group and the paper’s first author, explained: “We designed an iterative computational process that takes advantage of the strengths of both quantum and conventional computers.”

Many simulations run yielded accurate electronic structures for many spin defects in solid-state materials. In addition, the group developed a novel error mitigation strategy to deal with the quantum computer’s natural noise and guarantee the precision of the outputs.

For now, conventional computers can already solve the electrical structures that were solved using the novel quantum computational technique. Thus, whether a quantum computer can outperform a traditional one at solving electrical structure issues is still being determined. The findings from the new approach open the door for quantum computers to tackle more intricate chemical structures.

Compared to traditional computers, “we think we might have an advantage when we scale this up to 100 qubits,” Huang added. But as they say, “Only time will tell.”

The team hopes to expand on their current work by applying it to a broader range of electrical challenges, including molecules in the presence of solvents and materials in excited states.

The study used new computational methods published in the online version of the Journal of Chemical Theory and Computation. The Midwest Integrated Centre for Computational Materials (MICCoM) and the Department of Energy’s (DOE) Centre for Quantum Information Science Research at Argonne (Q-NEXT) funded the effort.

PARTNER

Qlik’s vision is a data-literate world, where everyone can use data and analytics to improve decision-making and solve their most challenging problems. A private company, Qlik offers real-time data integration and analytics solutions, powered by Qlik Cloud, to close the gaps between data, insights and action. By transforming data into Active Intelligence, businesses can drive better decisions, improve revenue and profitability, and optimize customer relationships. Qlik serves more than 38,000 active customers in over 100 countries.

PARTNER

As a Titanium Black Partner of Dell Technologies, CTC Global Singapore boasts unparalleled access to resources.

Established in 1972, we bring 52 years of experience to the table, solidifying our position as a leading IT solutions provider in Singapore. With over 300 qualified IT professionals, we are dedicated to delivering integrated solutions that empower your organization in key areas such as Automation & AI, Cyber Security, App Modernization & Data Analytics, Enterprise Cloud Infrastructure, Workplace Modernization and Professional Services.

Renowned for our consulting expertise and delivering expert IT solutions, CTC Global Singapore has become the preferred IT outsourcing partner for businesses across Singapore.

PARTNER

Planview has one mission: to build the future of connected work. Our solutions enable organizations to connect the business from ideas to impact, empowering companies to accelerate the achievement of what matters most. Planview’s full spectrum of Portfolio Management and Work Management solutions creates an organizational focus on the strategic outcomes that matter and empowers teams to deliver their best work, no matter how they work. The comprehensive Planview platform and enterprise success model enables customers to deliver innovative, competitive products, services, and customer experiences. Headquartered in Austin, Texas, with locations around the world, Planview has more than 1,300 employees supporting 4,500 customers and 2.6 million users worldwide. For more information, visit www.planview.com.

SUPPORTING ORGANISATION

SIRIM is a premier industrial research and technology organisation in Malaysia, wholly-owned by the Minister​ of Finance Incorporated. With over forty years of experience and expertise, SIRIM is mandated as the machinery for research and technology development, and the national champion of quality. SIRIM has always played a major role in the development of the country’s private sector. By tapping into our expertise and knowledge base, we focus on developing new technologies and improvements in the manufacturing, technology and services sectors. We nurture Small Medium Enterprises (SME) growth with solutions for technology penetration and upgrading, making it an ideal technology partner for SMEs.

PARTNER

HashiCorp provides infrastructure automation software for multi-cloud environments, enabling enterprises to unlock a common cloud operating model to provision, secure, connect, and run any application on any infrastructure. HashiCorp tools allow organizations to deliver applications faster by helping enterprises transition from manual processes and ITIL practices to self-service automation and DevOps practices. 

PARTNER

IBM is a leading global hybrid cloud and AI, and consulting services provider, helping clients in more than 175 countries capitalize on insights from their data, streamline business processes, reduce costs and gain the competitive edge in their industries. Nearly 3,800 government and corporate entities in critical infrastructure areas such as financial services, telecommunications and healthcare rely on IBM’s hybrid cloud platform and Red Hat OpenShift to affect their digital transformations quickly, efficiently, and securely. IBM’s breakthrough innovations in AI, quantum computing, industry-specific cloud solutions and business services deliver open and flexible options to our clients. All of this is backed by IBM’s legendary commitment to trust, transparency, responsibility, inclusivity, and service. For more information, visit www.ibm.com