Sammelbandbeitrag

Erschienen in: Encyclopedia of computational chemistry (Online)

Herausgeberliste: Schleyer, Paul von Ragué

Jahr der Veröffentlichung: 2005

eISBN: 978-0-470-84501-1

DOI Link: https://doi.org/10.1002/0470845015.cn0095

Abstract: 

Geminal functional theory exploits the structure of the Hamiltonian operator in the Schrödinger equation, greatly reducing the computational complexity of the problem. Several approaches have been developed – strongly orthogonal antisymmetrized geminal products (SOAGP), singlet‐type strongly orthogonal geminal products, antisymmetrized geminal products (AGPs) of one geminal, and a general minimum search of the second order reduced density matrix space based on AGPs. Furthermore, SOAGPs have been employed as reference wave functions for perturbation theory.

Harvard-Zitierstil: Rinderspacher, B. and Schreiner, P. (2005) Geminal Functional Theory, in Schleyer, P. (ed.) Encyclopedia of computational chemistry (Online). Chichester: Wiley. https://doi.org/10.1002/0470845015.cn0095

APA-Zitierstil: Rinderspacher, B., & Schreiner, P. (2005). Geminal Functional Theory. In Schleyer, P. (Ed.), Encyclopedia of computational chemistry (Online). Wiley. https://doi.org/10.1002/0470845015.cn0095