The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states. (26th September 2014)

• Record Type: Journal Article
• Authors: Dreuw, Andreas; Wormit, Michael
• Is Part Of: Wiley interdisciplinary reviews. Volume 5:Number 1(2015:Jan./Feb.)
• Page Start: 82
• Page End: 95
• Publication Date: 2014-09-26
• Subjects: Chemistry, Physical and theoretical -- Periodicals; Cheminformatics -- Periodicals; Biochemistry -- Periodicals; 541.220285
• DOI: 10.1002/wcms.1206
• Languages: English
• ISSNs: 1759-0876

Abstract

<abstract abstract-type="main" id="wcms1206-abs-0001"> <title> <x xml:space="preserve">Abstract</x> </title> <p id="wcms1206-para-0001">The algebraic diagrammatic construction (ADC) scheme for the polarization propagator provides a series of <italic>ab initio</italic> methods for the calculation of excited states based on perturbation theory. In recent years, the second‐order ADC(2) scheme has attracted attention in the computational chemistry community because of its reliable accuracy and reasonable computational effort in the calculation of predominantly singly excited states. Owing to their size‐consistency, ADC methods are suited for the investigation of large molecules. In addition, their Hermitian structure and the availability of the intermediate state representation (ISR) allow for straightforward computation of excited‐state properties. Recently, an efficient implementation of ADC(3) has been reported, and its high accuracy for typical valence excited states of organic chromophores has been demonstrated. In this review, the origin of ADC‐based excited‐state methods in propagator theory is described, and an intuitive route for the derivation of algebraic expressions via the ISR is outlined and comparison to other excited‐state methods is made. Existing computer codes and implemented ADC variants are reviewed, but most importantly the accuracy and limits of different ADC schemes are critically examined. <italic>WIREs Comput Mol Sci</italic> 2015, 5:82–95. doi: 10.1002/wcms.1206</p> <p id="wcms1206-para-0003">Conflict of interest: The authors have declared no conflicts of interest for this article.</p> <p>For further resources related to this article, please visit the <ext-link ext-link-type="uri" xlink:href="http://wires.wiley.com/remdoi.cgi?doi=10.1002/wcms.1206" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">WIREs website</ext-link>.</p> </abstract>