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A third-order relativistic algebraic diagrammatic construction method for double ionization potentials: Theory,

Sujan Mandal1, Achintya Kumar Dutta1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

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Summary

We developed a new relativistic computational method for calculating double ionization potentials (DIPs). This approach significantly improves accuracy and efficiency, validated by comparisons with experimental and theoretical data.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Relativistic Calculations

Background:

  • Accurate calculation of double ionization potentials (DIPs) is crucial for understanding molecular electronic structure.
  • Previous methods faced challenges in balancing accuracy and computational cost, especially for relativistic systems.

Purpose of the Study:

  • To present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating DIPs.
  • To improve the accuracy and efficiency of ADC methods for DIP calculations.

Main Methods:

  • Employed a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach.
  • Utilized the exact two-component atomic mean-field (X2CAMF) Hamiltonian.
  • Incorporated Cholesky decomposition and a frozen natural spinor framework for computational efficiency.

Main Results:

  • The ADC(3) method with X2CAMF Hamiltonian shows excellent agreement with four-component relativistic calculations.
  • The approach accurately predicts DIPs for inert gas atoms and diatomic species.
  • Demonstrated computational efficiency by calculating the DIP of W(CO)6.

Conclusions:

  • The relativistic ADC(3) approach offers a significant improvement for calculating DIPs.
  • The method provides accurate results with reduced computational cost and memory requirements.
  • This work validates the method's accuracy and efficiency for diverse chemical systems.