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Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection.

Pavel Beran1,2, Mikuláš Matoušek1,2, Michał Hapka3,4

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This study introduces a new quantum chemistry method combining the density matrix renormalization group (DMRG) for strong electronic correlation and adiabatic connection (AC) for dynamical correlation in molecules.

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Electronic Structure Theory

Background:

  • The density matrix renormalization group (DMRG) is effective for strong electronic correlation in molecular systems.
  • DMRG is not suitable for calculating dynamical electron correlation.
  • Accurate electronic structure calculations are crucial for understanding molecular properties.

Purpose of the Study:

  • To develop a novel computational approach for strongly correlated molecules.
  • To combine the strengths of DMRG and adiabatic connection (AC) methods.
  • To accurately compute both strong and dynamical electron correlation.

Main Methods:

  • Utilizing the density matrix renormalization group (DMRG) for strong correlation.
  • Employing the adiabatic connection (AC) technique for dynamical correlation.
  • Calculating two-body active space reduced density matrices for AC.

Main Results:

  • The combined DMRG-AC method shows promising results for challenging molecular systems.
  • Successful application to n-acenes, Fe(II)-porphyrin, and Fe3S4 cluster.
  • Demonstrates the capability to handle both strong and dynamical electron correlation.

Conclusions:

  • The hybrid DMRG-AC approach offers a powerful new tool for electronic structure calculations.
  • This method overcomes limitations of using DMRG alone for dynamical correlation.
  • The approach is validated on relevant molecular test cases.