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Relativistic Semistochastic Heat-Bath Configuration Interaction.

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  • 1Department of Chemistry, University of Colorado Boulder, Boulder, Colorado80309, United States.

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We extended the semistochastic heat-bath configuration interaction (SHCI) method to handle complex Hamiltonians. This approach accurately calculates properties for molecules with significant relativistic effects and electron correlation, like AuH2- and NpO22+.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Relativistic quantum mechanics

Background:

  • Accurate calculation of molecular properties requires methods that account for both electron correlation and relativistic effects.
  • Existing methods may struggle with the complexity of heavy elements where these effects are pronounced.
  • The semistochastic heat-bath configuration interaction (SHCI) method offers a powerful approach to handle strong electron correlation.

Purpose of the Study:

  • To extend the semistochastic heat-bath configuration interaction (SHCI) method to accommodate any two-component and four-component Hamiltonian.
  • To demonstrate the applicability of the enhanced SHCI method to systems where relativistic effects and electron correlation are crucial.
  • To validate the method by calculating key properties of challenging molecular systems.

Main Methods:

  • Extension of the semistochastic heat-bath configuration interaction (SHCI) algorithm.
  • Application of the extended SHCI to two-component and four-component Hamiltonians.
  • Calculation of vertical detachment energy (VDE) for AuH2- and zero-field splitting (ZFS) for NpO22+.

Main Results:

  • Successful extension of SHCI to handle arbitrary relativistic Hamiltonians.
  • Accurate computation of the VDE for AuH2- and ZFS for NpO22+.
  • Correlation of over 100 spinors in both challenging molecular systems.

Conclusions:

  • The extended SHCI method is capable of treating problems with significant relativistic effects and electron correlation.
  • This work highlights the versatility and power of SHCI for complex quantum chemical calculations.
  • The validated method opens new possibilities for studying heavy element chemistry and other relativistic systems.