Tensor Decomposition and Vibrational Coupled Cluster Theory

The use of tensor decomposition in the calculation of anharmonic vibrational wave functions is discussed. The correlation amplitudes of vibrational coupled cluster (VCC) and vibrational configuration interaction (VCI) theories are considered as tensors and decomposed. A pilot code is implemented all...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7267-7279
Hauptverfasser:	Godtliebsen, Ian H, Thomsen, Bo, Christiansen, Ove
Format:	Artikel
Sprache:	eng
Schlagworte:	Anharmonicity Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Clusters Computation Coupled cluster theory Decomposition Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Mathematical analysis Mathematical models Physics Tensors Wave functions
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