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Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic

Adam Grofe1, Jiali Gao2, Xiaosong Li1

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We extended the block-localized wave function method to relativistic two-component systems. This approach helps optimize excited states but can break symmetries like total angular momentum, especially with density functional theory.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Quantum Mechanics

Background:

  • The block-localized wave function (BLW) method is crucial for optimizing constrained determinants in electronic structure calculations.
  • Relativistic effects become significant for heavy elements, necessitating specialized computational frameworks.

Purpose of the Study:

  • To extend the generalized block-localized wave function (GBLW) technique to a relativistic two-component framework.
  • To investigate the optimization of excited state determinants within this relativistic context.
  • To analyze the preservation of symmetries (time-reversal and total angular momentum) during ΔSCF optimization.

Main Methods:

  • Implementation of the GBLW method within a relativistic two-component framework.
  • Application of ΔSCF (Δ self-consistent field) optimization for excited states.
  • Testing on a series of atomic systems to evaluate symmetry preservation.

Main Results:

  • Time-reversal symmetry is generally maintained with Hartree-Fock but less so with Kohn-Sham density functional theory.
  • Total angular momentum symmetry preservation is system-dependent and not guaranteed.
  • Breaking of total angular momentum symmetry was traced to the relaxation of core electrons.

Conclusions:

  • The relativistic GBLW method is a viable approach for optimizing excited state determinants.
  • Symmetry breaking, particularly of total angular momentum, is a key consideration in relativistic excited state calculations.
  • Further investigation is needed to fully understand and control symmetry in these relativistic calculations.