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Updated: Jul 17, 2025

Experimental Methods for Trapping Ions Using Microfabricated Surface Ion Traps
Published on: August 17, 2017
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The
Tamoghna Mukhopadhyay1, Bhavnesh Jangid1, Achintya Kumar Dutta1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
Abstract:
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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