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Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space

Matthew R Hermes1, Laura Gagliardi1

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute , University of Minnesota , Minneapolis , Minnesota 55455 , United States.

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Summary
This summary is machine-generated.

Density matrix embedding theory (DMET) is improved by using a multiconfigurational wave function (localized active space) as a bath, overcoming limitations with strongly correlated molecules. This new localized active space self-consistent field (LASSCF) method offers better accuracy and cost scaling.

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Area of Science:

  • Quantum chemistry
  • Computational chemistry
  • Materials science

Background:

  • Density matrix embedding theory (DMET) reduces computational cost for large quantum systems.
  • DMET's single-determinantal bath approximation can fail for strongly correlated molecules using CASSCF.
  • Accurate treatment of electron correlation in large molecules remains a significant challenge.

Purpose of the Study:

  • To develop a generalized DMET approach using multiconfigurational wave functions for the bath.
  • To introduce the localized active space (LAS) concept and the localized active space self-consistent field (LASSCF) method.
  • To address limitations of DMET with CASSCF for strongly correlated systems.

Main Methods:

  • Generalizing DMET to employ a multiconfigurational wave function (localized active space) as the bath.
  • Developing the localized active space self-consistent field (LASSCF) method, a variational approach.
  • Implementing a modified DMET algorithm to self-consistently obtain the LAS bath wave function.

Main Results:

  • The LASSCF method successfully overcomes DMET's limitations with strongly correlated molecules.
  • LASSCF reproduces full-molecule CASSCF results where standard DMET fails.
  • Calculations on diazene molecules show LASSCF is suitable for perturbative treatments.

Conclusions:

  • Localized active space self-consistent field (LASSCF) offers a robust and accurate embedding method for strongly correlated systems.
  • The localized active space (LAS) wave function provides a computationally efficient alternative to standard CAS wave functions.
  • LASSCF presents a promising advancement in quantum mechanical calculations for complex molecular systems.