Year: 1999
Type: article
Abstract: In this paper we describe how the density matrix renormalization group can be used for quantum chemical calculations for molecules, as an alternative to traditional methods, such as configuration interaction or coupled cluster approaches. As a demonstration of the potential of this approach, we present results for the H2O molecule in a standard gaussian basis. Results for the total energy of the system compare favorably with the best traditional quantum chemical methods.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.478295
Authors: Steven R. White, Richard L. Martin
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1983879445