A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
(3)] approach shows systematic improvements over conventional ADC(3) in a variety of cases. Substantial computational savings are achieved through the use of FNS and SS-FNS schemes when compared to canonical calculations, resulting in significant speedups for ionization, attachment, and excitation energy computations. The current implementation accurately reproduces the canonical four-component ADC(3) results while significantly reducing computational cost. The efficiency and robustness of the method are demonstrated through applications to medium and large-sized molecular systems, including systems with 70 atoms and over 2600 basis functions.
Authors
- Achintya Kumar Dutta (ORCID: https://orcid.org/0000-0002-6686-582X)
- Kamal Majee
- Sudipta Chakraborty
Institutions
- Indian Institute of Technology Bombay (IN)
- Comenius University Bratislava (SK)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-06
- DOI
- https://doi.org/10.1021/acs.jctc.6c00127
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Indian Space Research Organisation
- Ministry of Education, India
- Indian Institute of Technology Bombay
- Human Resource Development Group
- Science and Engineering Research Board
- NextGenerationEU