DOI: 10.1063/5.0160024 ISSN:

State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem

Tamoghna Mukhopadhyay, Bhavnesh Jangid, Achintya Kumar Dutta
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy

We have developed a reduced-cost algebraic diagrammatic construction (ADC) method based on state-specific frozen natural orbital and natural auxiliary functions. The newly developed method has been benchmarked on the GW100 test set for the ionization problem. The use of state-specific natural orbitals drastically reduces the size of the virtual space with a systematically controllable accuracy and offers a significant speedup over the standard ionization potential (IP)-ADC(3) method. The accuracy of the method can be controlled by two thresholds and nearly a black box to use. The inclusion of the perturbative correction significantly improves the accuracy of the calculated IP values, and the efficiency of the method has been demonstrated by calculating the IP of a molecule with 60 atoms and more than 2216 basis functions.

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