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.

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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

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article

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

Achintya Kumar Dutta, Kamal Majee, Sudipta Chakraborty
Journal of Chemical Theory and Computation
Advanced Chemical Physics Studies
article

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

Achintya Kumar Dutta, Kamal Majee, Sudipta Chakraborty
article en

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.

Journal of Chemical Theory and ComputationVol. 22(8)
Indian Institute of Technology Bombay (IN), Comenius University Bratislava (SK)
Indian Space Research Organisation, Ministry of Education, India, Indian Institute of Technology Bombay, Human Resource Development Group, Science and Engineering Research Board, NextGenerationEU
Openalex Percentile: Top 98%
Advanced Chemical Physics Studies
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