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151.
Local and semilocal density functional approximations for the exchange-correlation energy fail badly in the zero-thickness limit of a quasi-two-dimensional electron gas, where the density variation is rapid almost everywhere. Here we show that a fully nonlocal fifth-rung functional, the inhomogeneous Singwi-Tosi-Land-Sj?lander (STLS) approach, which employs both occupied and unoccupied Kohn-Sham orbitals, recovers the true two-dimensional STLS limit and appears to be remarkably accurate for any thickness of the slab (and thus for the dimensional crossover). We also show that this good behavior is only partly due to the use of the full exact exchange energy. 相似文献
152.
Constantin LA Pitarke JM Dobson JF Garcia-Lekue A Perdew JP 《Physical review letters》2008,100(3):036401
We resolve the long-standing controversy over the metal surface energy: Density-functional methods that require uniform-electron-gas input agree with each other, but not with high-level correlated calculations such as Fermi hypernetted chain and diffusion Monte Carlo calculations that predict the uniform-gas correlation energy. Here we apply the inhomogeneous Singwi-Tosi-Land-Sj?lander method, and find that the density functionals are indeed reliable (because the surface energy is bulklike). Our work also vindicates the use of uniform-gas-based nonlocal kernels in time-dependent density-functional theory. 相似文献
153.
Doumpos Michalis Papastamos Dimitrios Andritsos Dimitrios Zopounidis Constantin 《Annals of Operations Research》2021,306(1-2):415-433
Annals of Operations Research - Automated valuation models are widely used in real estate to provide estimates for property prices. Such models are typically developed through regression... 相似文献
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Matthias Wrsching Sarah‐Kristin Fricke Jn Minr Robin Niklaus Constantin Hoch 《无机化学与普通化学杂志》2019,645(3):278-283
The subvalent nitridometalate Ba6[(Mo1–xTax)N4]N0.86 was prepared from mixtures of Mo powder with Ba, Na, and Ba2N at 600 °C in Ta ampoules. It crystallizes in space group Cmcm with a = 11.672(3), b = 10.177(2) and c = 10.8729(19) Å. Its crystal structure exhibits an orthorhombically distorted Perovskite topology with [Ba6N] building units forming the ReO3‐type lattice via common vertices, and the nitridometalate anions occupying half of the available distorted cuboctahedral interstices. [MN4] anions show statistically mixed occupancy of M by MoVI and TaV. They show no notable deviation from nitridometalate anions in known ionic nitridomolybdates and ‐tantalates, and the metrics of the [Ba6N] octahedra correspond to those found in similar subvalent compounds. The nitrogen atom position centering the [Ba6N] octahedra is underoccupied. Band structure calculations corroborate the subvalent character of the compound and the two individual anionic structural building units. 相似文献
157.
Peter Constantin Andrei Tarfulea Vlad Vicol 《Archive for Rational Mechanics and Analysis》2014,212(3):875-903
We prove the absence of anomalous dissipation of energy for long time averaged solutions of the forced critical surface quasi-geostrophic equation in two spatial dimensions. 相似文献
158.
Corrigendum: Labeling and Selective Inactivation of Gram‐Positive Bacteria Employing Bimodal Photoprobes with Dual Readouts
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Dr. Anzhela Galstyan Dr. Desiree Block Dr. Silke Niemann Dr. Malte C. Grüner Prof.Dr. Stefania Abbruzzetti Michele Oneto Dr. Constantin G. Daniliuc Dr. Sven Hermann Prof.Dr. Cristiano Viappiani Prof.Dr. Michael Schäfers Prof.Dr. Bettina Löffler Priv.‐Doz.Dr. Cristian A. Strassert Dr. Andreas Faust 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(27):9051-9051
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Nicoleta Petrea Răzvan Petre Andrada Pretorian Constantin Toader Vasile Şomoghi Florentina Neaţu Mihaela Florea Ştefan Neaţu 《Comptes Rendus Chimie》2018,21(3-4):339-345
The catalytic methanolysis of the chemical warfare nerve agents soman, sarin, and VX was investigated by using Cu or Zn complexes. Although VX withstood decontamination, the decomposition yield being around 96%, the soman and sarin deposited on different surfaces were almost fully destroyed under ambient conditions. The catalytic tests performed on a wide range of contaminated surfaces confirm the activity of the investigated catalytic systems, these complexes being suitable, from an economical point of view, for use in the formulation of a possible decomposition kit with military or civilian applicability. 相似文献