Work

Mixed-order schemes for molecular properties employing ADC/ISR

Year: 2026

Type: article

Abstract: We investigate mixed-order algebraic diagrammatic construction (ADC) schemes for computing molecular properties employing the intermediate state representation (ISR). In particular, we introduce the ADC(2/1) method, which combines a perturbation theoretical first-order ISR with a second-order ADC excited state calculation. It is benchmarked against the consistent ADC(2/2) method and demonstrates conserved, if not improved, accuracy. In addition, the ISR(1)-d scheme exhibits reduced computational cost compared to an ISR(2) treatment. This substantially extends the applicability of molecular property calculations at the accuracy level of ADC(2) and facilitates algorithmic parallelization, which is essential for ADC(2) calculations of larger molecular systems.

Source: The Journal of Chemical Physics

DOI: 10.1063/5.0322603

Authors: Friederike Schneider, Dirk R. Rehn, Andreas Dreuw

Institution: Heidelberg University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,500

Funder: European Research Council