Until today, perturbation-theoretical consistent algebraic diagrammatic construction (ADC) schemes for the polarization propagator had been derived and implemented up to third order. They have turned out to be versatile and reliable ab initio single-reference methods for the quantum chemical investigation of electronic transitions as well as excited-state properties. Here we present, for the first time, the derivation of consistent fourth-order ADC(4) schemes exploiting novel techniques of automated equation and code generation. The accuracies of the resulting ADC(4) excitation energies have been benchmarked against recent high-level, near exact reference data. The mean absolute error for singly and doubly excited states turns out to be smaller than 0.1 and 0.5 eV, respectively. These developments open also new avenues toward highly accurate ADC methods for electron-detached and attached states.
Skip Nav Destination
Article navigation
14 November 2022
Research Article|
November 08 2022
The fourth-order algebraic diagrammatic construction scheme for the polarization propagator
J. Leitner
;
J. Leitner
(Conceptualization, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing)
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
Search for other works by this author on:
A. L. Dempwolff
;
A. L. Dempwolff
a)
(Conceptualization, Formal analysis, Investigation, Methodology, Software, Writing – original draft, Writing – review & editing)
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
Search for other works by this author on:
A. Dreuw
A. Dreuw
b)
(Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Software, Supervision, Writing – original draft, Writing – review & editing)
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University
, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany
b)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
a)
Electronic mail: [email protected]
b)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 157, 184101 (2022)
Article history
Received:
September 01 2022
Accepted:
October 17 2022
Citation
J. Leitner, A. L. Dempwolff, A. Dreuw; The fourth-order algebraic diagrammatic construction scheme for the polarization propagator. J. Chem. Phys. 14 November 2022; 157 (18): 184101. https://doi.org/10.1063/5.0123814
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Dielectric profile at the Pt(111)/water interface
Jia-Xin Zhu, Jun Cheng, et al.
Related Content
Consistent third-order one-particle transition and excited-state properties within the algebraic-diagrammatic construction scheme for the polarization propagator
J. Chem. Phys. (July 2023)
The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking
J. Chem. Phys. (August 2014)
First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order
J. Chem. Phys. (May 2016)