Work

A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem

Year: 2026

Type: article

Abstract: (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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.6c00127

Authors: Sudipta Chakraborty, Kamal Majee, Achintya Kumar Dutta

Institutions: Indian Institute of Technology Bombay, Comenius University Bratislava

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