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Efficient multireference perturbation theory without high-order reduced density matrices.

Nick S Blunt1, Ankit Mahajan2, Sandeep Sharma2

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|November 3, 2020
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Summary
This summary is machine-generated.

We developed a new stochastic method for strongly contracted n-electron valence state perturbation theory (SC-NEVPT). This approach accurately calculates electronic structures without approximations, proving efficient for complex molecular systems.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Strongly contracted n-electron valence state perturbation theory (SC-NEVPT) is a powerful quantum chemistry method.
  • Accurate calculations of electronic structures are crucial for understanding molecular properties.
  • Existing methods may involve approximations or computational limitations.

Purpose of the Study:

  • To introduce a novel stochastic approach for SC-NEVPT calculations.
  • To perform SC-NEVPT2 calculations without approximations.
  • To assess the accuracy and scalability of the developed method.

Main Methods:

  • Developed a stochastic algorithm for SC-NEVPT.
  • Utilized one- and two-body reduced density matrices.
  • Applied the method to wave functions from selected configuration interaction and variational Monte Carlo.
  • Performed SC-NEVPT2 calculations.

Main Results:

  • The stochastic SC-NEVPT approach requires only one- and two-body reduced density matrices.
  • Demonstrated accuracy for small test systems.
  • Investigated computational scaling with virtual orbitals and molecule size.
  • Found SC-NEVPT2 energy to be insensitive to reference wave function quality.
  • Applied the method to Fe(II)-porphyrin and [Cu2O2]2+ systems.

Conclusions:

  • The stochastic SC-NEVPT method provides an accurate and efficient way to compute electronic structures.
  • The approach is robust and applicable to various wave function types.
  • This method advances the capabilities for studying complex chemical systems.