Development of a new variational approach for thermal density matrices

Roy, Tapta Kanchan ; Durga Prasad, M. (2011) Development of a new variational approach for thermal density matrices Journal of Chemical Physics, 134 (21). 214110_1-214110_8. ISSN 0021-9606

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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v134/i21/p214...

Related URL: http://dx.doi.org/10.1063/1.3592777

Abstract

A McLachlan-type variational principle is derived for thermal density matrices. In this approach, the trace of the mean square of the differences between the derivatives of the exact and model density matrices is minimized with respect to the parameters in the model Hamiltonian. Applications to model anharmonic systems in the independent particle model show that the method can provide thermodynamic state functions accurately (within 5% of the converged basis set results) and at the same level of accuracy as the results using Feynman-Gibbs-Bogoliubov variational principle at this level of approximation.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Variational Techniques
ID Code:79375
Deposited On:25 Jan 2012 13:15
Last Modified:25 Jan 2012 13:15

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