A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem
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.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Atomic and Molecular Physics
Spectroscopy and Quantum Chemical Studies
Publication details
- Journal / source
- Journal of Chemical Theory and Computation
- Volume
- 22
- Issue
- 8
- Pages
- 3971–3987
- Publication date
- 6 April 2026
- Language
- EN