Obtaining Accurate Ground-State Properties on Near-term Quantum Devices

Noise-Aware v2RDM-VQE This repository contains the official source code, experimental data, and visualization scripts for the paper: "A Noise-Aware Framework for Obtaining Accurate Ground-State Properties on NISQ Devices". Contents Core Framework: Implementation of the RDM-based error compensation scheme and Clifford-based calibration protocol. Experimental Data: All raw and processed datasets utilized to generate the figures presented in the publication. Plotting Scripts: Python scripts required to reproduce the potential energy curves and scattering intensity figures. Computational Environments To ensure full reproducibility, the workflow is divided into three separate computational environments to avoid package version conflicts. We recommend using conda for environment management. 1. Data Generation Environment (Pyscf_VQE) Used for classical computational chemistry simulations and Hamiltonian construction. Prerequisites: pyscf == 2.2.1 openfermion == 1.7.1 openfermion-psi4 == 0.4 qiskit == 0.39.2 Installation (macOS / Linux): Bash # 1. Create a new conda environment conda create -n Pyscf_VQE python=3.10 # 2. Activate the environment conda activate Pyscf_VQE # 3. Install the required packages pip install qiskit==0.39.2 openfermion-psi4==0.4 openfermion==1.7.1 conda install -c conda-forge pyscf==2.2.1 # pip install cmake (if required for building pyscf) 2. Isotropic Noise Simulation Environment (Qiskit1) Used for VQE calculations under depolarizing noise models, Semidefinite Programming (SDP) corrections, and primary data visualization. Prerequisites: qiskit == 1.2 qiskit-algorithms == 0.3.0 qiskit-aer == 0.15.0 cvxpy Installation (macOS / Linux): Bash # 1. Create a new conda environment conda create -n Qiskit1 python=3.12 # 2. Activate the environment conda activate Qiskit1 # 3. Install required packages pip install qiskit==1.2 qiskit-algorithms==0.3.0 qiskit-aer==0.15.0 pip install qiskit-nature openfermion cvxpy joblib scipy pandas 3. IBM Hardware-Proximal Simulator Environment (Qiskit2) Used for simulations utilizing the IBM Fake Backend and qiskit-ibm-runtime to account for structured hardware noise. Prerequisites: qiskit == 2.2.3 qiskit-ibm-runtime qiskit-aer cvxpy Installation (macOS / Linux): Bash # 1. Create a new conda environment conda create -n Qiskit2 python=3.12 -y # 2. Activate the environment conda activate Qiskit2 # 3. Install required packages pip install qiskit==2.2.3 pip install qiskit-algorithms pip install qiskit-aer pip install qiskit-nature qiskit-ibm-runtime pip install openfermion cvxpy joblib scipy pandas