Results 31 to 40 of about 527,698 (329)

The Algebroid Structure of Double Field Theory [PDF]

, 2019
By doubling the target space of a canonical Courant algebroid and subsequently projecting down to a specific subbundle, we identify the data of double field theory (DFT) and hence define its algebroid structure.
Chatzistavrakidis, Athanasios, Jonke, Larisa, Khoo, Fech Scen, Szabo, Richard J.   +3 more
core   +2 more sources

DFTS on Irregular Grids: The Anterpolated DFT [PDF]

, 1992
Abstract : In many instances the discrete Fourier transform (DFT) is desired for a data set that occurs on an irregular grid. Commonly the data are interpolated to a regular grid, and a fast Fourier transform (FFT) is then applied. A drawback to this approach is that typically the data have unknown smoothness properties, so that the error in the ...
openaire   +2 more sources

Stochastic embedding DFT: Theory and application to p-nitroaniline in water. [PDF]

, 2019
Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham density functional theory (DFT) method, the density is an average over multiple stochastic ...
Baer, Roi, Chen, Ming, Li, Wenfei, Neuhauser, Daniel, Rabani, Eran   +4 more
core   +4 more sources

EFT for DFT [PDF]

, 2012
Comment: 57 pages, to appear in the proceedings of the ECT* school on "Renormalization Group and Effective Field Theory Approaches to Many-Body Systems", Springer Lecture Notes in Physics; acknowledgment ...
openaire   +3 more sources

Enhancing the anticorrosion performance of mild steel in sulfuric acid using synthetic non-ionic surfactants: practical and theoretical studies

Green Chemistry Letters and Reviews, 2021
The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced by three synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine derivatives.
Metwally Abdallah, Nizar El Guesmi, Arej S. Al-Gorair, Refat El-Sayed, Aseel Meshabi, Mohamed Sobhi   +5 more
doaj   +1 more source

Density Functional Theory Approach to Noncovalent Interactions via Interacting Monomer Densities [PDF]

, 2010
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT) interaction energy and
Adamo, Ahlrichs, Allen, Becke, Becke, Boese, Chai, Cybulski, Elstner, Grimme, Grzegorz Chałasiński, Grüning, Gutowski, Halkier, Hellmann, Heßelmann, Heßelmann, Janesko, Jansen, Jeziorski, Johnson, Jurečka, Korona, Lundqvist, Marcin Modrzejewski, Małgorzata M. Szczęśniak, Michał Hapka, Misquitta, Misquitta, Neumann, Peach, Perdew, Piotr S. Żuchowski, Rajchel, Rajchel, Rybak, Sadlej, Soldán, Stephens, Tawada, Toulouse, Tsuzuki, von Lilienfeld, Wu, Wu, Zhang, Zhao, Zimmerli, Ángyán, Łukasz Rajchel   +49 more
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Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation

, 2015
In their famous paper Kohn and Sham formulated a formally exact density-functional theory (DFT) for the ground-state energy and density of a system of $N$ interacting electrons, albeit limited at the time by certain troubling representability questions ...
Casida, Mark E., Huix-Rotllant, Miquel
core   +2 more sources

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Antioxidants, 2019
Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P.
Min Wang, Cong Li, Haoyu Li, Zibo Wu, Bang Chen, Yibo Lei, Yehua Shen   +6 more
doaj   +1 more source

The study of optical and colossal dielectric properties of (Cu, Ga)-doped ZnO nanoparticles

Engineering and Applied Science Research, 2021
In this work, we have studied optical and dielectric properties of (Ga, Cu)-doped ZnO nanoparticles in both theoretical and experimental aspects. In an experimental approach, we have synthesized ZnO, Ga-doped ZnO, Cu-doped ZnO, and (Ga, Cu)-codoped ZnO ...
Theeranuch Nachaithong, Pornsawan Sikam, Pairot Moontragoon, Prasit Thongbai, Thanayut Kaewmaraya, Zoran Ikonic   +5 more
doaj  

Investigate the electrical and thermoelectric properties of M@C60 where (M=Co, Ni): A DFT study [PDF]

مجلة جامعة الانبار للعلوم الصرفة
Density functional theory combined with nonequivalent greens function was carried out to study the M@C60 single-molecule junctions between two gold electrodes, where M=Co and Ni.
Anhar alfahdawi, Alaa Al-Jobory
doaj   +1 more source