Adaptive Variational Quantum Imaginary Time Evolution Approach for Ground State Preparation

TL;DR

The paper introduces an adaptive variational quantum imaginary time evolution method that dynamically expands the ansatz to efficiently prepare ground states of molecules and spin models on near-term quantum computers.

Contribution

It presents a novel adaptive approach that iteratively expands the variational ansatz during imaginary time evolution, improving ground state accuracy and efficiency.

Findings

Achieves chemical accuracy in molecular ground states

Demonstrates polynomial circuit depth scaling

Enables quantum Lanczos calculations alongside AVQITE

Abstract

An adaptive variational quantum imaginary time evolution (AVQITE) approach is introduced that yields efficient representations of ground states for interacting Hamiltonians on near-term quantum computers. It is based on McLachlan's variational principle applied to imaginary time evolution of variational wave functions. The variational parameters evolve deterministically according to equations of motions that minimize the difference to the exact imaginary time evolution, which is quantified by the McLachlan distance. Rather than working with a fixed variational ansatz, where the McLachlan distance is constrained by the quality of the ansatz, the AVQITE method iteratively expands the ansatz along the dynamical path to keep the McLachlan distance below a chosen threshold. This ensures the state is able to follow the quantum imaginary time evolution path in the system Hilbert space rather than in a restricted variational manifold set by a predefined fixed ansatz. AVQITE is used to prepare ground states of H$_4$, H$_2$O and BeH$_2$ molecules, where it yields compact variational ans\"atze and ground state energies within chemical accuracy. Polynomial scaling of circuit depth with system size is demonstrated through a set of AVQITE calculations of quantum spin models. Finally, it is shown that quantum Lanczos calculations can also be naturally performed alongside AVQITE without additional quantum resource costs.