Work

Frozen Natural Spinors for Cholesky Decomposition-Based Two-Component Relativistic Coupled Cluster Method

Year: 2025

Type: article

Abstract: 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.5c00199

Authors: Somesh Chamoli, Xubo Wang, Chaoqun Zhang, Malaya K. Nayak, Achintya Kumar Dutta

Institutions: Indian Institute of Technology Bombay, Johns Hopkins University, Yale University, Bhabha Atomic Research Centre

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green