Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes
✍ Scribed by Simone Raugei; Dongsup Kim; Michael L. Klein
- Publisher
- John Wiley and Sons
- Year
- 2003
- Weight
- 50 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0931-7597
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📜 SIMILAR VOLUMES
This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.
We present a time-dependent density-functional theory TDDFT with ## Ž . Ž . optimized effective potential OEP and self-interaction correction SIC for nonperturbative treatment of multiphoton and nonlinear optical processes of manyelectron systems in intense laser fields. The resulting TDOEPrKLI-SI