Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials

• URL: http://arxiv.org/abs/2202.10443v1
• Date: Mon, 21 Feb 2022 18:56:46 GMT
• Title: Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
• Authors: Werner Dobrautz, Aron J. Cohen, Ali Alavi, and Emmanuel Giner
• Abstract summary: We investigate the performance of a recently proposed transcorrelated (TC) approach for systems involving more than two electrons. The benefit of such an approach relies on its simplicity as efficient numerical-analytical schemes can be set up to compute the two- and three-body integrals occuring in the effective TC Hamiltonian. To obtain accurate ground state energies within a given basis set, the present TC scheme is coupled to the recently proposed TC-full configuration interaction quantum Monte Carlo method.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an approach relies on its simplicity as efficient numerical-analytical schemes can be set up to compute the two- and three-body integrals occuring in the effective TC Hamiltonian. To obtain accurate ground state energies within a given basis set, the present TC scheme is coupled to the recently proposed TC-full configuration interaction quantum Monte Carlo method [JCP, 151, 6, 2019]. We report ground state total energies on the Li-Ne series, together with their first cations, computed in increasing large basis sets and compare to more elaborate correlation factors involving electron-electron-nucleus coordinates. Numerical results on the Li-Ne ionization potentials show that the use of the single-parameter correlation factor brings on average only a slightly lower accuracy (1.2 mH) in a triple-zeta quality basis set with respect to a more sophisticated correlation factor. However, already using a quadruple-zeta quality basis set yields results within chemical accuracy to complete basis set limit results when using this novel single-parameter correlation factor.

Related papers

• Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations [0.0]
  Measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We focus on a more traditional metric based on dominant weights in the full configuration solution. The impact of symmetry is discussed and we emphasize that the distinction between determinants, configuration state functions and configurations as reference functions is useful.
  arXiv  Detail & Related papers  (2023-01-30T11:59:23Z)
• Simulating Spin-Orbit Coupling With Quasidegenerate N-Electron Valence Perturbation Theory [77.34726150561087]
  We present the first implementation of spin-orbit coupling effects in SO-QDNEVPT2. The accuracy of these methods is tested for the group 14 and 16 hydrides, 3d and 4d transition metal ions, and two actinide dioxides.
  arXiv  Detail & Related papers  (2022-11-11T20:03:37Z)
• Structural aspects of FRG in quantum tunnelling computations [68.8204255655161]
  We probe both the unidimensional quartic harmonic oscillator and the double well potential. Two partial differential equations for the potential V_k(varphi) and the wave function renormalization Z_k(varphi) are studied.
  arXiv  Detail & Related papers  (2022-06-14T15:23:25Z)
• Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer [54.44073730234714]
  We discuss results obtained with the real-time equation-of-motion CC cumulant approach. We compare the ionization potentials obtained with these methods for the valence region. We analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods.
  arXiv  Detail & Related papers  (2022-05-27T18:16:30Z)
• Improving the performance of fermionic neural networks with the Slater exponential Ansatz [0.351124620232225]
  We propose a technique for the use of fermionic neural networks (FermiNets) with the Slater exponential Ansatz for electron-nuclear and electron-electron distances.
  arXiv  Detail & Related papers  (2022-02-21T11:15:42Z)
• 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)
• Digital quantum simulation of strong correlation effects with iterative quantum phase estimation over the variational quantum eigensolver algorithm: $\mathrm{H_4}$ on a circle as a case study [0.0]
  We generate the initial state by using the classical-quantum hybrid variational quantum eigensolver algorithm with unitary coupled cluster ansatz. We demonstrate that a carefully and appropriately prepared initial state can greatly reduce the effects of noise due to sampling in the estimation of the desired eigenphase.
  arXiv  Detail & Related papers  (2021-10-06T15:48:53Z)
• Flexibility of the factorized form of the unitary coupled cluster ansatz [6.193126593753756]
  We show that the factorized form of the unitary coupled cluster ansatz is quite flexible. The variational minimization of the energy often allows simpler factorized unitary coupled cluster approximations to achieve high accuracy.
  arXiv  Detail & Related papers  (2021-09-28T03:24:12Z)
• Accurate full configuration interaction correlation energy estimates for five- and six-membered rings [0.0]
  We report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring in the standard correlation-consistent double-$zeta$ Dunning basis set (cc-pVDZ) The respective performance and convergence properties of several popular and widely-used families of single-reference quantum chemistry methods are investigated.
  arXiv  Detail & Related papers  (2021-07-31T20:49:06Z)
• 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)
• 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)

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.