When I first started using molecular modeling software back in the mid 90’s, I remember having a “lab” with a couple of Silicon Graphics workstations. The workstations looked amazingly futuristic, especially compared to my old 286 desktop PC! But the changes kept on coming – AMD and then Intel developed 64bit x86 processors, specialized boards for molecular dynamics got replaced by GPU’s, and now it has all started to move to the cloud.
So what will be the next big change? We have recently discussed this topic with a quantum computing company, Quantinuum, who has developed a backend agnostic quantum chemistry platform to run on quantum computers. We liked its backend agnostic ethos and began some serious discussions about connecting our materials modeling, BIOVIA Materials Studio solution to its quantum chemistry platform, InQuanto.
Quantum computing is still in it’s infancy with both hardware and software evolving quickly. Collaborating with a state of the art company like Quantinuum will enable Dassault Systèmes customers to start experimenting with quantum chemistry calculations running on quantum computers from within the familiar environment of Materials Studio.
And what does that mean? Currently, quantum computers are running in what is known as the “Noisy Intermediate-Scale Quantum” (NISQ) era. This means that quantum computers don’t have enough qubits yet to self-correct for errors and hence error mitigation is required. As a result, accurate simulations at Coupled Cluster (CCSD) level can only be obtained for very small molecules, as the cost and limitations of current error mitigation techniques prevents scaling to larger systems. However, as we move towards the “fault tolerant” era, where quantum computers are large enough to solve problems with error correction, simulations with chemical accuracy will be enabled for large molecules, for a cost equivalent to the price of a DFT calculation plus a small overhead. This will of course allow the most accurate quantum chemical calculations on system sizes that are unthinkable using the highly accurate Configuration Interaction (CI) methods at the moment.
The components are currently in beta stage and we are looking for partners to discuss and prioritize the next stage of functionality. If you would like to participate, please reach out to Stephen Todd. If you would like to find out more about InQuanto and Materials Studio, you can register for the virtual Quantinuum Showcase Event on June 9th, 2022.
