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arXiv:0907.3642

Implementation of a Quantum-simulation Algorithm of Calculating Molecular Ground-state Energy on an NMR Quantum Computer

Jiangfeng Du, Nanyang Xu, Xinhua Peng, Pengfei Wang, Sanfeng Wu, Dawei Lu

Published Jul 21, 2009• 1 citation
arXivHTMLPDF

Abstract

It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an hydrogen molecule and calculate its ground-state energy. We utilize the NMR interferometry method to measure the phase shift and iterate the process to get a high precision. Finally we get 17 precise bits of the energy value, and we also analyze the source of the error in the simulation.

DOI
10.48550/arxiv.0907.3642

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Classical simulation of a quantum system is a hard problem. It’s known that these problems can be solved efficiently by using quantum computers. This study demonstrates the simulation of the molecular Hamiltonian of 2p-π electrons of ethylene in order to calculate the ground state energy. The ground state energy is estimated by an iterative phase estimation algorithm. The ground state is prepared by the adiabatic state preparation and the implementation of the procedure is carried out by numerical simulation of two-qubit NMR quantum simulator. The readout scheme of the simulator is performed by extracting binary bits via NMR interferometer.
Abstract In this article, the hydrogen molecular ground-state energies using our algorithm based on quantum variational principle are calculated. They are calculated through a simulator since the system of the present study (i.e., the hydrogen molecule) is relatively small and hence the ground-state energies for this molecule are efficiently classically simulable using a simulator. Complete details of this algorithm are elucidated. For this, a full description on the fermions–qubits and the molecular Hamiltonian–qubit Hamiltonian transformations, is given. The authors search for qubit system parameters ( θ 0 {\theta }_{0} and θ 1 {\theta }_{1} ) that yield the minimum energies for the system and also study the ground state energies as a function of the molecular bond length. Proposed circuit is humble and does not include many parameters compared with that of Kandala et al., the authors control only two parameters ( θ 0 {\theta }_{0} and θ 1 {\theta }_{1} ).
Quantum computing has emerged as a promising technology for solving problems that are intractable for classical computers. In this study, we introduce quantum computing and implement the Variational Quantum Eigensolver (VQE) algorithm using Qiskit on the IBM Quantum platform to calculate the ground state energy of a hydrogen molecule. We provide a theoretical framework of quantum mechanics, qubits, quantum gates, and the VQE algorithm. Our implementation process is described, and we simulate the results. Additionally, experiments are conducted on the IBM Quantum platform, and the results are analyzed. Our fi ndings demonstrate that VQE can effi ciently calculate molecular properties with high accuracy. However, limitations and challenges in scaling the algorithm for larger molecules are also identifi ed. This work contributes to the growing body of research on quantum computing and highlights the potential applications of VQE for real-world problem-solving.
Quantum ground-state problems are computationally hard problems for general many-body Hamiltonians; there is no classical or quantum algorithm known to be able to solve them efficiently. Nevertheless, if a trial wavefunction approximating the ground state is available, as often happens for many problems in physics and chemistry, a quantum computer could employ this trial wavefunction to project the ground state by means of the phase estimation algorithm (PEA). We performed an experimental realization of this idea by implementing a variational-wavefunction approach to solve the ground-state problem of the Heisenberg spin model with an NMR quantum simulator. Our iterative phase estimation procedure yields a high accuracy for the eigenenergies (to the 10⁻⁵ decimal digit). The ground-state fidelity was distilled to be more than 80%, and the singlet-to-triplet switching near the critical field is reliably captured. This result shows that quantum simulators can better leverage classical trial wave functions than classical computers.