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Generalized Many-Body Expanded Full Configuration Interaction Theory.

Janus J Eriksen1, Jürgen Gauss2

  • 1School of Chemistry , University of Bristol , Cantock's Close , Bristol BS8 1TS , United Kingdom.

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|November 28, 2019
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Summary
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This study generalizes the many-body expanded full configuration interaction (MBE-FCI) method. The enhanced MBE-FCI accurately calculates electron-rich systems with strong or weak correlation, paving the way for complex molecular studies.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Materials science

Background:

  • Accurate electronic structure calculations are crucial for understanding molecular behavior.
  • Strong and weak electron correlation present significant challenges for traditional quantum chemical methods.
  • Existing methods often struggle with electron-rich systems.

Purpose of the Study:

  • To generalize the many-body expanded full configuration interaction (MBE-FCI) method.
  • To enable accurate calculations for electron-rich molecular systems with both weak and strong correlation.
  • To provide a computationally efficient and unbiased approach for complex chemical problems.

Main Methods:

  • Rigorous partitioning of molecular orbital basis into reference and expansion spaces.
  • Generalization of the many-body expanded full configuration interaction (MBE-FCI) method.
  • Application of the generalized MBE-FCI to the one-dimensional Hubbard model, chromium dimer, and benzene molecule.

Main Results:

  • Near-exact results obtained for the one-dimensional Hubbard model (up to 46 sites), chromium dimer, and benzene molecule.
  • Demonstrated ability to handle systems with both weak and strong electron correlation.
  • Validation of the method's accuracy and unbiased nature.

Conclusions:

  • The generalized MBE-FCI method effectively addresses electron-rich systems with complex correlation.
  • The method offers massive parallelism and high accuracy.
  • Generalized MBE-FCI holds immense potential for near-exact correlation energy calculations in large and complex molecular systems.