New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

Autor:	Stefan Knecht, Erik Donovan Hedegård, Sebastian Keller, Arseny Kovyrshin, Yingjin Ma, Andrea Muolo, Christopher J. Stein, Markus Reiher
Jazyk:	German<br />English<br />French
Rok vydání:	2016
Předmět:	Ab initio quantum chemistry Dmrg Matrix product operators Strong electron correlation Tensor network states Chemistry QD1-999
Zdroj:	CHIMIA, Vol 70, Iss 4 (2016)
Druh dokumentu:	article
ISSN:	0009-4293 2673-2424
DOI:	10.2533/chimia.2016.244
Popis:	Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our new computational toolbox which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/eb112f9d744f4056883850989fbf1a45 Zobrazit plný text záznamu View record in DOAJ