Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers

• URL: http://arxiv.org/abs/2202.01244v1
• Date: Wed, 2 Feb 2022 19:01:07 GMT
• Title: Reliably assessing the electronic structure of cytochrome P450 on today's classical computers and tomorrow's quantum computers
• Authors: Joshua J. Goings, Alec White, Joonho Lee, Christofer S. Tautermann, Matthias Degroote, Craig Gidney, Toru Shiozaki, Ryan Babbush, Nicholas C. Rubin
• Abstract summary: We explore the quantum and classical resources required to assess the electronic structure of P450 enzymes (CYPs) The quantum resources required to perform phase estimation using qubitized quantum walks are calculated for the same systems. Both classical and quantum resource estimates suggest that simulation of CYP models at scales large enough to balance dynamic and multiconfigurational electron correlation has the potential to be a quantum advantage problem.
• Score: 0.4215938932388722
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. In order to perform this assessment reliably, quantum resource estimates must be coupled with classical simulations attempting to answer relevant chemical questions and to define the classical simulation frontier. Herein, we explore the quantum and classical resources required to assess the electronic structure of cytochrome P450 enzymes (CYPs) and thus define a classical-quantum advantage boundary. This is accomplished by analyzing the convergence of DMRG+NEVPT2 and coupled cluster singles doubles with non-iterative triples (CCSD(T)) calculations for spin-gaps in models of the CYP catalytic cycle that indicate multireference character. The quantum resources required to perform phase estimation using qubitized quantum walks are calculated for the same systems. Compilation into the surface-code provides runtime estimates to compare directly to DMRG runtimes and to evaluate potential quantum advantage. Both classical and quantum resource estimates suggest that simulation of CYP models at scales large enough to balance dynamic and multiconfigurational electron correlation has the potential to be a quantum advantage problem and emphasizes the important interplay between classical simulations and quantum algorithms development for chemical simulation.

Related papers

• End-to-End Quantum Simulation of a Chemical System [2.603151203581752]
  We demonstrate the first end-to-end integration of high-performance computing, reliable quantum computing, and AI. We present a hybrid computation workflow to determine the strongly correlated reaction configurations and estimate, for one such configuration, its active site's ground state energy.
  arXiv  Detail & Related papers  (2024-09-09T17:41:44Z)
• Efficient Learning for Linear Properties of Bounded-Gate Quantum Circuits [63.733312560668274]
  Given a quantum circuit containing d tunable RZ gates and G-d Clifford gates, can a learner perform purely classical inference to efficiently predict its linear properties? We prove that the sample complexity scaling linearly in d is necessary and sufficient to achieve a small prediction error, while the corresponding computational complexity may scale exponentially in d. We devise a kernel-based learning model capable of trading off prediction error and computational complexity, transitioning from exponential to scaling in many practical settings.
  arXiv  Detail & Related papers  (2024-08-22T08:21:28Z)
• Non-unitary Coupled Cluster Enabled by Mid-circuit Measurements on Quantum Computers [37.69303106863453]
  We propose a state preparation method based on coupled cluster (CC) theory, which is a pillar of quantum chemistry on classical computers. Our approach leads to a reduction of the classical computation overhead, and the number of CNOT and T gates by 28% and 57% on average.
  arXiv  Detail & Related papers  (2024-06-17T14:10:10Z)
• A Quantum-Classical Collaborative Training Architecture Based on Quantum State Fidelity [50.387179833629254]
  We introduce a collaborative classical-quantum architecture called co-TenQu. Co-TenQu enhances a classical deep neural network by up to 41.72% in a fair setting. It outperforms other quantum-based methods by up to 1.9 times and achieves similar accuracy while utilizing 70.59% fewer qubits.
  arXiv  Detail & Related papers  (2024-02-23T14:09:41Z)
• Peptide Binding Classification on Quantum Computers [3.9540968630765643]
  We conduct an extensive study on using near-term quantum computers for a task in the domain of computational biology. We perform sequence classification on a task relevant to the design of therapeutic proteins, and find competitive performance with classical baselines of similar scale. This work constitutes the first proof-of-concept application of near-term quantum computing to a task critical to the design of therapeutic proteins.
  arXiv  Detail & Related papers  (2023-11-27T10:32:31Z)
• A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive [52.77024349608834]
  We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Assembled Ansatz Variational Eigensolver (ADAPTVQE) This framework is used for efficient quantum simulations of chemical systems on nearterm quantum computers.
  arXiv  Detail & Related papers  (2022-12-21T23:15:17Z)
• Recompilation-enhanced simulation of electron-phonon dynamics on IBM Quantum computers [62.997667081978825]
  We consider the absolute resource cost for gate-based quantum simulation of small electron-phonon systems. We perform experiments on IBM quantum hardware for both weak and strong electron-phonon coupling. Despite significant device noise, through the use of approximate circuit recompilation we obtain electron-phonon dynamics on current quantum computers comparable to exact diagonalisation.
  arXiv  Detail & Related papers  (2022-02-16T19:00:00Z)
• Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation [58.720142291102135]
  We present a novel hybrid-classical algorithm that computes a molecule's all-electron energy and properties on the classical computer. We demonstrate the ability of the quantum-classical hybrid algorithms to achieve chemically relevant results and accuracy on currently available quantum computers.
  arXiv  Detail & Related papers  (2021-06-22T18:00:00Z)
• Tensor Network Quantum Virtual Machine for Simulating Quantum Circuits at Exascale [57.84751206630535]
  We present a modernized version of the Quantum Virtual Machine (TNQVM) which serves as a quantum circuit simulation backend in the e-scale ACCelerator (XACC) framework. The new version is based on the general purpose, scalable network processing library, ExaTN, and provides multiple quantum circuit simulators. By combining the portable XACC quantum processors and the scalable ExaTN backend we introduce an end-to-end virtual development environment which can scale from laptops to future exascale platforms.
  arXiv  Detail & Related papers  (2021-04-21T13:26:42Z)
• Doubling the size of quantum simulators by entanglement forging [2.309018557701645]
  Quantum computers are promising for simulations of chemical and physical systems. We present a method, classical entanglement forging, that harnesses classical resources to capture quantum correlations. We compute the ground state energy of a water molecule in the most accurate simulation to date.
  arXiv  Detail & Related papers  (2021-04-20T19:32:37Z)
• Assessing the Precision of Quantum Simulation of Many-Body Effects in Atomic Systems using the Variational Quantum Eigensolver Algorithm [0.0]
  This study investigates the physical effects beyond the mean-field approximation, known as electron correlation, in the ground state energies of atomic systems. We use the classical-quantum hybrid variational quantum eigensolver (VQE) algorithm. When more qubits become available, our study will serve as among the first steps taken towards computing other properties of interest to various applications.
  arXiv  Detail & Related papers  (2021-01-14T11:26:32Z)

This list is automatically generated from the titles and abstracts of the papers in this site.

This site does not guarantee the quality of this site (including all information) and is not responsible for any consequences.