Adaptive Basis Sets for Practical Quantum Computing

• URL: http://arxiv.org/abs/2211.06471v1
• Date: Fri, 11 Nov 2022 20:17:05 GMT
• Title: Adaptive Basis Sets for Practical Quantum Computing
• Authors: Hyuk-Yong Kwon, Gregory M. Curtin, Zachary Morrow, C. T. Kelley, Elena Jakubikova
• Abstract summary: We develop small basis sets better suited for quantum computing. We show that the use of adaptive basis sets, in which exponents and coefficients depend on molecular structure, provide an easy way to dramatically improve the accuracy of quantum chemical calculations. This approach can be extended to other molecular systems and larger basis sets in a straightforward manner.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Electronic structure calculations on small systems such as H$_2$, H$_2$O, LiH, and BeH$_2$ with chemical accuracy are still a challenge for the current generation of the noisy intermediate-scale quantum (NISQ) devices. One of the reasons is that due to the device limitations, only minimal basis sets are commonly applied in quantum chemical calculations, which allow one to keep the number of qubits employed in the calculations at minimum. However, the use of minimal basis sets leads to very large errors in the computed molecular energies as well as potential energy surface shapes. One way to increase the accuracy of electronic structure calculations is through the development of small basis sets better suited for quantum computing. In this work, we show that the use of adaptive basis sets, in which exponents and contraction coefficients depend on molecular structure, provide an easy way to dramatically improve the accuracy of quantum chemical calculations without the need to increase the basis set size and thus the number of qubits utilized in quantum circuits. As a proof of principle, we optimize an adaptive minimal basis set for quantum computing calculations on an H$_2$ molecule, in which exponents and contraction coefficients depend on the H-H distance, and apply it to the generation of H$_2$ potential energy surface on IBM-Q quantum devices. The adaptive minimal basis set reaches the accuracy of the double-zeta basis sets, thus allowing one to perform double-zeta quality calculations on quantum devices without the need to utilize twice as many qubits in simulations. This approach can be extended to other molecular systems and larger basis sets in a straightforward manner.

Related papers

• Shortcut to Chemically Accurate Quantum Computing via Density-based Basis-set Correction [0.4909687476363595]
  We embed a quantum computing ansatz into density-functional theory via density-based basis-set corrections (DBBSC) We provide a shortcut towards chemically accurate quantum computations by approaching the complete-basis-set limit. The resulting approach self-consistently accelerates the basis-set convergence, improving electronic densities, ground-state energies, and first-order properties.
  arXiv  Detail & Related papers  (2024-05-19T14:31:01Z)
• 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)
• Exploring the scaling limitations of the variational quantum eigensolver with the bond dissociation of hydride diatomic molecules [0.0]
  Materials simulations involving strongly correlated electrons pose fundamental challenges to state-of-the-art electronic structure methods. No quantum computer has simulated a molecule of a size and complexity relevant to real-world applications, despite the fact that the variational quantum eigensolver algorithm can predict chemically accurate total energies. We show that the inclusion of d-orbitals and the use of the UCCSD ansatz, which are both necessary to capture the correct TiH physics, dramatically increase the cost of this problem.
  arXiv  Detail & Related papers  (2022-08-15T19:21:17Z)
• Accurate and Efficient Quantum Computations of Molecular Properties Using Daubechies Wavelet Molecular Orbitals: A Benchmark Study against Experimental Data [5.086494083782608]
  We show that a minimal basis set constructed from Daubechies wavelet basis can yield accurate results through a better description of the molecular Hamiltonian. Our work provides a more efficient and accurate representation of the molecular Hamiltonian for efficient QCs of molecular systems.
  arXiv  Detail & Related papers  (2022-05-28T16:22:18Z)
• Numerical Simulations of Noisy Quantum Circuits for Computational Chemistry [51.827942608832025]
  Near-term quantum computers can calculate the ground-state properties of small molecules. We show how the structure of the computational ansatz as well as the errors induced by device noise affect the calculation.
  arXiv  Detail & Related papers  (2021-12-31T16:33:10Z)
• Computing molecular excited states on a D-Wave quantum annealer [52.5289706853773]
  We demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience.
  arXiv  Detail & Related papers  (2021-07-01T01:02:17Z)
• 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)
• Quantum simulations of molecular systems with intrinsic atomic orbitals [0.0]
  We explore the use of intrinsic atomic orbitals (IAOs) in quantum simulations of molecules. We investigate ground-state energies and one- and two-body density operators in the framework of the variational quantum eigensolver. We also demonstrate the use of this approach in the calculation of ground- and excited-states energies of small molecules.
  arXiv  Detail & Related papers  (2020-11-16T18:01:44Z)
• Benchmarking adaptive variational quantum eigensolvers [63.277656713454284]
  We benchmark the accuracy of VQE and ADAPT-VQE to calculate the electronic ground states and potential energy curves. We find both methods provide good estimates of the energy and ground state. gradient-based optimization is more economical and delivers superior performance than analogous simulations carried out with gradient-frees.
  arXiv  Detail & Related papers  (2020-11-02T19:52:04Z)
• Electronic structure with direct diagonalization on a D-Wave quantum annealer [62.997667081978825]
  This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. We demonstrate the use of D-Wave hardware for obtaining ground and electronically excited states across a variety of small molecular systems.
  arXiv  Detail & Related papers  (2020-09-02T22:46:47Z)
• The impacts of optimization algorithm and basis size on the accuracy and efficiency of variational quantum eigensolver [8.94838505400535]
  Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. In this work, five molecules (H2, LiH, HF, N2 and F2) are studied based on the VQE method using unitary coupled cluster (UCC) ansatz. The performance of the gradient optimization L-BFGS-B is compared with that of the direct search method COBYLA. For practical applications of VQE, complete active space (CAS) is suggested based on limited quantum resources.
  arXiv  Detail & Related papers  (2020-06-29T07:50:24Z)

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.