Titlebook: Quantum Systems in Chemistry and Physics; Progress in Methods Kiyoshi Nishikawa,Jean Maruani,Piotr Piecuch Conference proceedings 2012 Spr

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Advanced Relativistic Energy Approach to Radiative Decay Processes in Multielectron Atoms and Multicctron atomic systems and multicharged ions. The approach is based on the Gell-Mann and Low S-matrix formalism and relativistic many-body perturbation theory (PT), using an optimized one-quasiparticle representation and an accurate account of relativistic and correlation effects. In the relativistic

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Description of Core-Ionized and Core-Excited States by Density Functional Theory and Time-Dependent l theory (TDDFT). The core orbitals are analyzed by evaluating core-excitation energies computed by DFT and TDDFT; their orbital energies are found to contain significantly larger self-interaction errors in comparison with those of valence orbitals. The analysis justifies the inclusion of Hartree-Fo

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Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Dee density functional theory (DFT) with 80 density functionals chosen from the combinations of eight exchange and ten correlation functionals. While the performance of an exchange functional is related to the large reduced density gradient of the exchange enhancement factor, the correlation energy is

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Ab initio Study of the Potential Energy Surface and Stability of the Li2 +(X2Σg +) Alkali Dimer in I ground state and the xenon atom are evaluated very accurately including the three-body interactions. We have used an accurate ab initio approach based on nonempirical pseudopotential, parameterized .-dependent polarization potential, and an analytic potential form for the Li.Xe interaction. The pot

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https://doi.org/10.1007/978-94-007-5297-916th International Workshop on Quantum Systems; Atoms and Molecules; Complexes and Clusters; Surfaces

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978-94-007-9287-6Springer Science+Business Media B.V. 2012