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Bootstrap embedding with an unrestricted mean-field bath.

Henry K Tran1, Hong-Zhou Ye1, Troy Van Voorhis1

  • 1Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.

The Journal of Chemical Physics
|December 9, 2020
PubMed
Summary
This summary is machine-generated.

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This study introduces unrestricted bootstrap embedding (UBE), an improved quantum embedding method for strongly correlated systems. UBE enhances accuracy and reliability, enabling calculations previously unattainable with restricted bootstrap embedding (RBE).

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Electronic structure theory

Background:

  • Quantum embedding methods utilize Schmidt decomposition of the full system wavefunction to preserve entanglement between system fragments and the bath.
  • The accuracy of these methods is sensitive to the quality of the initial full system wavefunction.
  • Current methods like bootstrap embedding (BE) typically start from restricted mean-field wavefunctions (RBE).

Purpose of the Study:

  • To develop and apply an unrestricted Hartree-Fock (HF) based bootstrap embedding (UBE) method.
  • To improve quantum embedding for strongly correlated systems by leveraging spin-unrestricted wavefunctions.
  • To assess UBE's performance in modeling hydrogen ring systems and calculating electronic properties.

Main Methods:

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  • Generalization of bootstrap embedding (BE) to an unrestricted Hartree-Fock (HF) bath, termed unrestricted BE (UBE).
  • Application of UBE to model hydrogen ring systems, including high spin symmetry states.
  • Computation of ionization potentials, electron affinities, and spin-splittings using UBE.

    • Main Results:

    • UBE successfully models high spin symmetry states, overcoming limitations of RBE.
    • UBE achieves accuracy comparable to spin-unrestricted coupled cluster singles and doubles for computed electronic properties.
    • UBE demonstrates more reliable convergence compared to RBE, even in cases where RBE is applicable.

    Conclusions:

    • Unrestricted bootstrap embedding (UBE) offers significant improvements over RBE for strongly correlated systems.
    • UBE enhances the capability to study systems with high spin symmetry.
    • Future improvements to RBE and density matrix embedding theory can also benefit UBE.