Dynamical Mean Field Theory for Real Materials on a Quantum Computer

TL;DR

This paper develops a hybrid quantum-classical simulation framework combining DFT and DMFT to study real materials, demonstrating quantum experiments on IBM hardware with error mitigation and benchmarking against known solutions.

Contribution

It introduces a novel quantum impurity solver within a DFT+DMFT framework and implements error mitigation techniques for quantum simulations of real materials.

Findings

Successful quantum experiments with up to 14 qubits on IBM Quantum hardware.

Effective error mitigation and calibration improve simulation accuracy.

Quantum results closely match exact solutions and experimental data.

Abstract

Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects scales unfavorably with size. While a full-scale treatment of condensed matter systems with currently available noisy quantum computers remains elusive, quantum embedding schemes like dynamical mean-field theory (DMFT) allow the mapping of an effective, reduced subspace Hamiltonian to available devices to improve the accuracy of ab initio calculations such as density functional theory (DFT). Here, we report on the development of a hybrid quantum-classical DFT+DMFT simulation framework which relies on a quantum impurity solver based on the Lehmann representation of the impurity Green's function. Hardware experiments with up to 14 qubits on the IBM Quantum system are conducted, using advanced error mitigation methods and a novel calibration scheme for an improved zero-noise extrapolation to effectively reduce adverse effects from inherent noise on current quantum devices. We showcase the utility of our quantum DFT+DMFT workflow by assessing the correlation effects on the electronic structure of a real material, Ca2CuO2Cl2, and by carefully benchmarking our quantum results with respect to exact reference solutions and experimental spectroscopy measurements.