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Citation: GAO Xin-Xiu, CHEN Fei-Wu. Theoretical Analysis of Two Reconstruction Schemes of Reduced DensityMatrices[J]. Acta Physico-Chimica Sinica, ;2007, 23(04): 543-548. doi: 10.1016/S1872-1508(07)60036-9 shu

Theoretical Analysis of Two Reconstruction Schemes of Reduced DensityMatrices

GAO Xin-Xiu ,
CHEN Fei-Wu

1.
Department of Chemistry, University of Science and Technology Beijing, Beijing 100083, P. R. China

Received Date: 20 October 2006
Available Online: 3 April 2007

The effectiveness of the approach for systematical reconstruction of higher order reduced density matrices with lower order ones, which was developed by Chen (Science in China B, 2006, 49: 402), was compared theoretically with that of Mazziotti's method through Harris model. In the case of omitting the cumulant terms 3△M, 4△M in the latter and the normal product terms 3△, 4△in the former, it was found that the errors from both approaches were comparable. As a better approximation, if only fourth-order terms 4△M and 4△ in both methods are neglected whereas the third-order terms 3△M and 3△are computed from their corresponding fourth-order terms 4△M and 4△ respectively through contractions, the results calculated with Chen's approach not only have the correct signs but also are very close to the exact normal products 3△ whereas some of the results calculated with Mazziotti's method do not even have the correct signs with respect to the exact cumulants 3△M.
- Reduced density matrix; Contracted Schrodinger equation; Normal product; Cumulant
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