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.
Skip Nav Destination
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
Article navigation
28 August 2023
Research Article|
August 28 2023
State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem
Special Collection:
2023 JCP Emerging Investigators Special Collection
Tamoghna Mukhopadhyay
;
Tamoghna Mukhopadhyay
(Conceptualization, Data curation, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
Search for other works by this author on:
Bhavnesh Jangid
;
Bhavnesh Jangid
(Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing)
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
Search for other works by this author on:
Achintya Kumar Dutta
Achintya Kumar Dutta
a)
(Conceptualization, Formal analysis, Funding acquisition, Methodology, Project administration, Software, Supervision, Validation, Writing – original draft, Writing – review & editing)
Department of Chemistry, Indian Institute of Technology Bombay
, Powai, Mumbai 400076, India
a)Author to whom correspondence should be addressed: achintya@chem.iitb.ac.in
Search for other works by this author on:
a)Author to whom correspondence should be addressed: achintya@chem.iitb.ac.in
J. Chem. Phys. 159, 084113 (2023)
Article history
Received:
May 29 2023
Accepted:
August 03 2023
Citation
Tamoghna Mukhopadhyay, Bhavnesh Jangid, Achintya Kumar Dutta; State-specific frozen natural orbital for reduced-cost algebraic diagrammatic construction calculations: The application to ionization problem. J. Chem. Phys. 28 August 2023; 159 (8): 084113. https://doi.org/10.1063/5.0160024
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Sign in via your Institution
Sign in via your InstitutionPay-Per-View Access
$40.00