Universität zu Köln

Herrmann, Nils ORCID: 0000-0002-6468-9180 and Hanrath, Michael (2019). Automatic routing of Goldstone diagrams using genetic algorithms. Theor. Chem. Acc., 138 (10). NEW YORK: SPRINGER. ISSN 1432-2234

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Abstract

This paper presents an algorithm for an automatic transformation (= routing) of time-ordered topologies of Goldstone diagrams (i.e., Wick contractions) into graphical representations of these topologies. Since there is no hard criterion for an optimal routing, the proposed algorithm minimizes an empirically chosen cost function over a set of parameters. Some of the latter are naturally of discrete type (e.g., interchange of particle/hole lines due to antisymmetry) while others (e.g., x, y-position of nodes) are naturally continuous. In order to arrive at a manageable optimization problem, the position space is artificially discretized. In terms of the (1) cost function, (2) the discrete vertex placement, (3) the interchange of particle/hole lines the routing problem is now well defined and fully discrete. However, it shows an exponential complexity with the number of vertices suggesting to apply a genetic algorithm for its solution. The presented algorithm is capable of routing non-trivial (several loops and crossings) Goldstone diagrams from given topologies. The resulting diagrams are qualitatively fully equivalent to manually routed ones. The proposed algorithm is successfully applied to several coupled cluster approaches and a perturbative (fixpoint iterative) CCSD expansion with repeated diagram substitution.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Herrmann, Nils UNSPECIFIED orcid.org/0000-0002-6468-9180 UNSPECIFIED Hanrath, Michael UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-133356
DOI:	10.1007/s00214-019-2505-3
Journal or Publication Title:	Theor. Chem. Acc.
Volume:	138
Number:	10
Date:	2019
Publisher:	SPRINGER
Place of Publication:	NEW YORK
ISSN:	1432-2234
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Theoretical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language COMPUTER-GENERATION; MOLECULAR-SYSTEMS; FEYNMAN DIAGRAMS; HUGENHOLTZ; EXPANSION Multiple languages Chemistry, Physical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/13335