Sample-based Quantum Diagonalization via Density Matrix Renormalization Group

Abstract

We introduce SqDMRG, which combines sample-based quantum diagonalization (SQD) with the density matrix renormalization group (DMRG). SqDMRG expands the sampled determinant space into a product of fragment spaces constructed from the samples, and solves the Hamiltonian in this product space using DMRG. We demonstrate the method on benzene pentamer and decamer clusters using classical reference samples, and on the pentamer using quantum samples obtained from the IBM Quantum Nighthawk r2 processor ibm phoenix. It achieves sub-kcal/mol accuracy with far fewer configurations than direct diagonalization.