Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method
We present an efficient and cost-effective implementation for the exact two-component atomic mean field (X2CAMF)-based coupled cluster (CC) method, which integrates frozen natural spinors (FNS) and the Cholesky decomposition (CD) technique. The use of the CD approximation greatly reduces the storage requirement of the calculation without any significant reduction in accuracy. Compared to four-component methods, the FNS and CD-based X2CAMF-CC approach gives similar accuracy to that of the canonical four-component relativistic CC method at a fraction of the cost. The efficiency of the method is demonstrated by the calculation of a medium-sized uranium complex involving the correlation of more than 1000 virtual spinors.
Authors
- Malaya K. Nayak (ORCID: https://orcid.org/0000-0003-3628-0609)
- Somesh Chamoli (ORCID: https://orcid.org/0000-0002-7376-391X)
- Achintya Kumar Dutta (ORCID: https://orcid.org/0000-0002-6686-582X)
- Chaoqun Zhang (ORCID: https://orcid.org/0000-0002-5014-0111)
- Xubo Wang (ORCID: https://orcid.org/0000-0003-3522-7435)
Institutions
- Bhabha Atomic Research Centre (IN)
- Johns Hopkins University (US)
- Indian Institute of Technology Bombay (IN)
- Yale University (US)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2025-04-23
- DOI
- https://doi.org/10.1021/acs.jctc.5c00199
- Citations
- 9
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 11.22
Funders
- Department of Science and Technology, Ministry of Science and Technology, India
- Council of Scientific and Industrial Research, India
- Indian Space Research Organisation
- Ministry of Education, India
- Indian Institute of Technology Bombay
- Science and Engineering Research Board