Classical Statistics Inherent in a Quantum Density Matrix

A density matrix formulation of classical bipartite correlations is constructed. This leads to an understanding of the appearance of classical statistical correlations intertwined with the quantum correlations as well as a physical underpinning of these correlations. As a byproduct of this analysis, a physical basis of the classical statistical correlations leading to additive entropy in a bipartite system discussed recently by Tsallis et al emerges as inherent classical spin fluctuations. It is found that in this example, the quantum correlations shrink the region of additivity in phase space.Comment: 10 pages, 3 figure

The structures, binding energies and vibrational frequencies of Ca3 and Ca4: An application of the CCSD(T) method

The Ca3 and Ca4 metallic clusters have been investigated using state-of-the-art ab initio quantum mechanical methods. Large atomic natural orbital basis sets have been used in conjunction with the singles and doubles coupled-cluster (CCSD) method, a coupled-cluster method that includes a perturbational estimate of connected triple excitations, denoted CCSD(T), and the multireference configuration interaction (MRCI) method. The equilibrium geometries, binding energies and harmonic vibrational frequencies have been determined with each of the methods so that the accuracy of the coupled-cluster methods may be assessed. Since the CCSD(T) method reproduces the MRCI results very well, cubic and quartic force fields of Ca3 and Ca4 have been determined using this approach and used to evaluate the fundamental vibrational frequencies. The infrared intensities of both the e' mode of Ca3 and the t2 mode of Ca4 are found to be small. The results obtained in this study are compared and contrasted with those from our earlier studies on small Be and Mg clusters

Kraus representation of quantum evolution and fidelity as manifestations of Markovian and non-Markovian avataras

It is shown that the fidelity of the dynamically evolved system with its earlier time density matrix provides a signature of non-Markovian dynamics. Also, the fidelity associated with the initial state and the dynamically evolved state is shown to be larger in the non-Markovian evolution compared to that in the corresponding Markovian case. Starting from the Kraus representation of quantum evolution, the Markovian and non-Markovian features are discerned in its short time structure. These two features are in concordance with each other and they are illustrated with the help of four models of interaction of the system with its environment.Comment: 7 pages, 5 eps figures; Discussion on recent characterizations of non-Markovianity included in this versio

Theoretical investigations of the structures and binding energies of Be(sub n) and Mg(sub n) (n = 3-5) clusters

Researchers determined the equilibrium geometries and binding energies of Be and Mg trimers, tetramers and pentamers using single and double excitation coupled cluster (CCSD) and complete active space self-consistent-field (CASSCF) multireference configuration interaction (MRCI) wave functions in conjunction with extended atomic basis sets. Best estimates of the cluster binding energies are 24, 83 and 110 kcal/mole for Be3, Be4 and Be5; and 9, 31 and 41 kcal/mole for Mg3, Mg4 and Mg5, respectively. A comparison of the MRCI and CCSD results shows that even the best single-reference approach (limited to single and double excitations) is not capable of quantitative accuracy in determining the binding energies of Be and Mg clusters