Quantum Computers and Supercomputers Simulate Molecule with 12,635 Atoms in Record Effort

Two quantum computers and two supercomputers have simulated a molecule with 12,635 atoms, determining its properties and setting a record for the largest molecule handled by quantum hardware. The effort involved researchers at the Cleveland Clinic in Ohio, IBM, and RIKEN, who developed a hybrid approach combining quantum computers and supercomputers.

They simulated two protein-ligand complexes in a layer of water, with one molecule about 40 times bigger than the previous largest simulated using a quantum computer.

@NewScientist reported the collaboration focused on well-studied examples in biomedical sciences to mimic lab conditions. The team used two IBM Heron quantum computers, one located at RIKEN and one at the Cleveland Clinic. They paired these with two supercomputers, Fugaku and Miyabi-G, which rank among the most powerful in the world.

The simulations estimated the lowest energies of the molecules, with accuracy competitive with some standard methods. The calculation between the quantum computers and supercomputers lasted more than 100 hours, dividing tasks to leverage quantum strengths for specific molecular fragments while supercomputers handled the rest.

Jerry Chow at IBM stated the process was faster than it would have been without quantum hardware.

'This has been a dream of mine, and here we are,' said team member Kenneth Merz at the Cleveland Clinic. The hybrid method addressed quantum computers' current limitations in size and error rates by integrating them with conventional supercomputers.

Junyu Liu at the University of Pittsburgh in Pennsylvania described the scale as genuinely impressive and noted it offers practical steps toward useful quantum calculations.