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M. Krack 《Theoretical chemistry accounts》2005,114(1-3):145-152
Pseudopotential parameter sets for the elements from H to Kr using the relativistic, norm-conserving, separable, dual-space
Gaussian-type pseudopotentials of Goedecker, Teter, and Hutter (GTH) are presented as optimized for the gradient-corrected
exchange-correlation functionals of Becke, Lee, Yang, and Parr (BLYP), Becke and Perdew (BP), and Perdew, Burke, and Ernzerhof
(PBE). The accuracy and reliability of the GTH pseudopotentials is shown by calculations for a series of small molecules.
Contribution to Karl Jug Honorary Issue 相似文献
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Ohne Zusammenfassung 相似文献
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Ole Mallow Monther A. Khanfar Moritz Malischewski Pamela Finke Malte Hesse Enno Lork Timo Augenstein Frank Breher Jeffrey R. Harmer Nadezhda V. Vasilieva Andrey Zibarev Artem S. Bogomyakov Konrad Seppelt Jens Beckmann 《Chemical science》2015,6(1):497-504
One-electron oxidation of two series of diaryldichalcogenides (C6F5E)2 (13a–c) and (2,6-Mes2C6H3E)2 (16a–c) was studied (E = S, Se, Te). The reaction of 13a and 13b with AsF5 and SbF5 gave rise to the formation of thermally unstable radical cations [(C6F5S)2]˙+ (14a) and [(C6F5Se)2]˙+ (14b) that were isolated as [Sb2F11]– and [As2F11]– salts, respectively. The reaction of 13c with AsF5 afforded only the product of a Te–C bond cleavage, namely the previously known dication [Te4]2+ that was isolated as [AsF6]– salt. The reaction of (2,6-Mes2C6H3E)2 (16a–c) with [NO][SbF6] provided the corresponding radical cations [(2,6-Mes2C6H3E)2]˙+ (17a–c; E = S, Se, Te) in the form of thermally stable [SbF6]– salts in nearly quantitative yields. The electronic and structural properties of these radical cations were probed by X-ray diffraction analysis, EPR spectroscopy, and density functional theory calculations and other methods. 相似文献
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A linear solver based on algebraic multigrid and defect correction for the solution of adjoint RANS equations
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A new solution approach for discrete adjoint Reynolds‐averaged Navier–Stokes equations is suggested. The approach is based on a combination of algebraic multigrid and defect correction. The efficient interplay of these two methods results in a fast and robust solution technique. Algebraic multigrid deals very well with unstructured grids, and defect correction completes it in such a way that a required second‐order accuracy of the solution is achieved. The performance of the suggested solution approach is demonstrated on a number of representative benchmarks.Copyright © 2014 John Wiley & Sons, Ltd. 相似文献