Chemistry on quantum computers with virtual quantum subspace expansion

H2 energy levels


Simulating chemical systems on quantum computers has been limited to a few electrons in a minimal basis. We demonstrate experimentally that the virtual quantum subspace expansion (Takeshita, T.; Phys. Rev. X 2020, 10, 011004, 10.1103/PhysRevX.10.011004) can achieve full basis accuracy for hydrogen and lithium dimers, comparable to simulations requiring 20 or more qubits. We developed an approach to minimize the impact of experimental noise on the stability of the generalized eigenvalue problem, a crucial component of the quantum algorithm. In addition, we were able to obtain an accurate potential energy curve for the nitrogen dimer in a quantum simulation on a classical computer.

Joirnal of Chemical Theory and Computation, 2020, 16, 9, 5425-5431
Daan Camps
Daan Camps
Researcher in Advanced Technologies Group

My research interests include quantum algorithms, numerical linear algebra, tensor factorization methods and machine learning. I’m particularly interested in studying the interface between HPC and quantum computing.