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Computer Simulations of Quantum Computational Operations Performed on the Vibrational Energy Levels of Small Molecules

Daniel Weidinger, Martin Gruebele

Bulletin of the American Physical SocietyMar 15, 20060 citations

Quantum Modeling of Complex Molecular Systems

Jean‐Louis Rivail, Manuel F. Ruiz‐López, Xavier Assfeld

Challenges and advances in computational chemistry and physicsJan 1, 201529 citations

Vibronic spectra of molecules – an experiment with a quantum computer simulator

András Németh, Tamás Kozsik, Zoltán Zimborás

In addition to the exciting fundamental questions of quantum computing and implementation possibilities of quantum computers, it is important to look for application areas of quantum computing, to point out practical cases which justify the need for this technology. Besides the wellknown qubit-based quantum computers, there are also devices based on other foundations that can surpass the capabilities of classical computers. Among these, devices operating on the basis of boson sampling have a naturally occurring application: the approximate calculation of the vibrational spectrum of molecules. Two separate research groups, Huh et al. [14] and Wang et al. [22] created quantum simulators based on boson sampling, which were successfully used to calculate the transition probabilities between specific states of small molecules. Following the methodology found in these two articles, this paper presents how the calculations of transition probabilities can be performed on a classical computer using a quantum computer simulator which is based on Gaussian boson sampling.In addition to the exciting fundamental questions of quantum computing and implementation possibilities of quantum computers, it is important to look for application areas of quantum computing, to point out practical cases which justify the need for this technology. Besides the wellknown qubit-based quantum computers, there are also devices based on other foundations that can surpass the capabilities of classical computers. Among these, devices operating on the basis of boson sampling have a naturally occurring application: the approximate calculation of the vibrational spectrum of molecules. Two separate research groups, Huh et al. [14] and Wang et al. [22] created quantum simulators based on boson sampling, which were successfully used to calculate the transition probabilities between specific states of small molecules. Following the methodology found in these two articles, this paper presents how the calculations of transition probabilities can be performed on a classical computer using a quantum computer simulator which is based on Gaussian boson sampling.

Az Eszterházy Károly Tanárképző Főiskola tudományos közleményei. Tanulmányok a matematikai tudományok köréből/Az Eszterházy Károly Főiskola tudományos közleményei. Tanulmányok a matematikai tudományok köréből/Annales mathematicae et informaticaeJan 1, 20231 citation

Computing electronic correlation energies using linear depth quantum circuits

Chong Hian Chee, Adrian Matthew Mak, Daniel Leykam +2 more

Abstract Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational quantum algorithms, which require deep entangling quantum circuit ansatzes to capture correlations, to small molecules. Here we demonstrate a variational NISQ-friendly algorithm that generates a set of Hartree–Fock ansatzes using multiple shallow circuits with depth linear in the number of qubits to estimate electronic correlation energies via perturbation theory up to the second order. We tested the algorithm on several small molecules, both with classical simulations including noise models and on cloud quantum processors, showing that it not only reproduces the equilibrium molecular energies but it also captures the perturbative electronic correlation effects at longer bond distances. The number of shallow circuits required for our algorithms scales O ( N 5 ) , with N being the system size, thus enabling the study of larger molecules compared to other approaches, where circuit depth or number of qubits required become prohibitive for NISQ devices.Abstract Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational quantum algorithms, which require deep entangling quantum circuit ansatzes to capture correlations, to small molecules. Here we demonstrate a variational NISQ-friendly algorithm that generates a set of Hartree–Fock ansatzes using multiple shallow circuits with depth linear in the number of qubits to estimate electronic correlation energies via perturbation theory up to the second order. We tested the algorithm on several small molecules, both with classical simulations including noise models and on cloud quantum processors, showing that it not only reproduces the equilibrium molecular energies but it also captures the perturbative electronic correlation effects at longer bond distances. The number of shallow circuits required for our algorithms scales O ( N 5 ) , with N being the system size, thus enabling the study of larger molecules compared to other approaches, where circuit depth or number of qubits required become prohibitive for NISQ devices.

arXiv:2207.03949Quantum Science and TechnologyJan 16, 20244 citations

Quantum simulation with cold molecules

Ana María Rey

Bulletin of the American Physical SocietyMar 3, 20140 citations

Molecular simulation and drug design in the quantum era

David Duc Doan

Elsevier eBooksJan 1, 20260 citations

Quantum simulation of small molecules for multiple applications

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