Covestro and QC Ware Partner to Develop Quantum Algorithms for Materials R&D


PALO ALTO, California and LEVERKUSEN, Germany, June 7, 2022Covestroone of the world leaders in polymers, and QC Items, a leader in quantum software and services, today announced the signing of a five-year collaboration agreement. The goal of the collaboration is to help prepare Covestro to fully deploy quantum algorithms for the discovery of new materials and catalysts on near-term quantum hardware.

“The application of computational chemistry to discover new materials and pharmaceuticals will be one of the most fruitful areas for the use of quantum computing,” said Doug Fink, Editor, Quantum Computing Report. “The resulting discoveries will have a significant impact on many areas of society in the years to come. However, doing this effectively requires careful teaming up of people with deep knowledge of molecular chemistry with others who have deep knowledge of quantum computing and quantum algorithms. This partnership between QC Ware and Covestro should prove to be a very successful combination and we look forward to seeing the results of their research over the next few years.

The agreement is aligned with Covestro’s goal of improving the company’s digital R&D processes to pave the way to carbon neutrality by going fully circular. The collaboration combines Covestro’s expertise in classical computational chemistry and empirical fabrication techniques, with QC Ware’s cutting edge in classical and quantum algorithms.

“We hope that quantum computing will help us solve simulation problems that are beyond the reach of advanced classical computing,” said Torsten Heinemann, Head of Group Innovation at Covestro. “Our joint research with QC Ware over the next five years aims to develop new tools that our R&D team can use to develop new classes of materials and more efficient production processes that require fewer resources. We hope this work will help take our R&D efforts to a whole new level and accelerate the rate at which we can develop innovations.

The agreement follows a year-long collaboration on a proof-of-concept project that explored the possibility of modeling large-scale molecules needed for industrial applications on near-term quantum computers. The results of the project are presented in two recently published articles:

1) Ansatze local, expressive and quantum number-preserving VQE for Fermionic systems | New J. Phys. 23 113010 (2021) |

2) Analytical Ground State and Excited State Gradients for Molecular Electronic Structure Theory from Hybrid Quantum/Classical Methods |

The first article presents new quantum techniques that drastically reduce the quantum computing resources needed to design new chemical materials and processes. These techniques reduce both circuit depth and connectivity requirements, which are critical components that will be used in production applications in conjunction with adequate quantum hardware.

The second article presents a new method to calculate energy gradients on a quantum computer which is a crucial property that computational chemists in industry use for the simulation of chemical reactions, catalysts, products, transition states and catalytic properties.

“Computational chemists are not only interested in the ground state energies of molecules – they are interested in crucial properties such as the forces on atoms, the absorption properties of color and light or the electrical conductivity. Prior to our papers with QC Ware, such properties were very difficult to calculate on a short-term quantum computer, but now we believe we have a very easy way to go,” said Christian Gogolinexpert in advanced computing concepts and quantum computing at Covestro Digital R&D.

“In order to bring real value to computational chemists, we need to create new quantum computing tools with capabilities that classical computers cannot match. We are working with Covestro to achieve this goal by creating a complete solution that merges the best techniques high-performance classics for pre- and post-processing with advanced quantum algorithms reserved for the core of the computational problem,” said Robert Parrisresponsible for chemical simulations at QC Ware.

About Covestro

With 2020 sales of €10.7 billion, Covestro is one of the world’s leading polymer companies. Business activities are focused on the manufacture of high-tech polymer materials and the development of innovative and sustainable solutions for products used in many areas of daily life. In doing so, Covestro is fully committed to the circular economy. The main industries served are the automotive and transport industries, construction, furniture and wood processing, as well as the electrical, electronics and appliance industries. Other sectors include sports and leisure, cosmetics, healthcare and the chemical industry itself. At the end of 2020, Covestro had 33 production sites worldwide and employed approximately 16,500 people (calculated in full-time equivalents).

About QC Ware

QC Items is a quantum software and services company that ensures businesses are prepared for the new quantum computing disruption. QC Ware specializes in application development for near-term quantum computing hardware with a team comprised of some of the industry’s leading experts in quantum computing. Its growing network of clients includes AFRL, Aisin Group, Airbus, BMW Group, Covestro, Equinor, Goldman Sachs and Total. QC Ware Forge, the company’s flagship quantum computing cloud service, is designed for data scientists with no quantum computing background. It provides unique, powerful and turnkey quantum computing algorithms. QC Ware is headquartered in Palo Alto, Californiaand supports its European customers through its subsidiary in Paris. QC Ware also organizes Q2Bthe largest annual gathering of the international quantum computing community.

Source: CQWare


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