화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.9, 4127-4130, 1999
Ab initio quantum chemistry using the density matrix renormalization group
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.