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Pseudopotential for ab initio calculations of uranium compounds
Journal of Physics: Conference Series. 2018. Vol. 946. P. 012095-1-012095-6.
The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials for heavy elements suitable for condensed matter DFT models. In this work, we present a pseudopotential for uranium developed in the Goedecker–Teter–Hutter form. Its accuracy is illustrated using several molecular and solid-state calculations.
Fedorenko Sergei Valentinovich, IEEE Signal Processing Letters 2019 Vol. 26 No. 9 P. 1320-1324
An effective calculation of the Reed-Solomon code syndrome is proposed. The method is based on the use of the partial normalized cyclic convolutions in the partial inverse cyclotomic discrete Fourier transform. The method is the best of the known algorithms, in terms of multiplicative complexity. ...
Added: September 4, 2019
Orekhov N. D., Ostroumova G., Stegailov V., Carbon 2020 Vol. 170 P. 606-620
Molecular dynamics with reactive interatomic potentials is the only computationally feasible approach for modeling at the atomistic level the formation of carbon nanoparticles from gas state. Such models require thousands of atoms and millions of time steps that is beyond the current capabilities of first principles electronic structure calculations. A continuously growing variety of available ...
Added: October 31, 2020
Das A., Liu D., Wary R. R. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 18 P. 4134-4141
Doped ZnO nanostructures have shown great potential for solar energy applications. Considering the compatible ionic radius, Mg atoms can be doped into ZnO at different concentrations. The current work reports a combined experimental and DFT study on the influence of Mg dopant concentration on ZnO performance simultaneously for photocatalytic dye removal and photoelectrochemical water splitting. ...
Added: April 25, 2023
T.V. Pavlova, S.L. Kovalenko, K.N. Eltsov, Journal of Physical Chemistry C 2020 Vol. 124 No. 15 P. 8218-8224
The structures formed by propylene adsorption on Ni(111) at room temperature are determined by a combination of scanning tunneling microscopy and density functional theory. As a result of the interaction with the Ni(111) surface, propylene molecules are dehydrogenated and coupled into linear hydrocarbon chains. The length of the chains varies from 8 to 60 Å, ...
Added: December 7, 2020
Saitov I., Norman G., Doklady Physics 2018 Vol. 63 No. 7 P. 272-275
The change in the structure of solid hydrogen upon compression along the isotherm of 100 K near
the transition to the conducting state has been investigated within the density-functional theory. The dependences
of pressure and electrical conductivity on the hydrogen density have been calculated. The pressure
range from 602 to 836 GPa has been found where the first ...
Added: November 2, 2018
Linder D., Silvernail N., 178256297 et al., Journal of the american chemical society 2014 Vol. 136 No. 28 P. 9818-9821
Heme-carbonyl complexes are widely exploited for the insight they provide into the structural basis of function in heme-based proteins and enzymes, by revealing the nature of their bonded and nonbonded interactions with the protein. This report presents two novel results which, taken together, clearly establish a FeCO vibrational signature for crystallographically verified penta-coordination. First, anysotropy ...
Added: March 14, 2016
Smirnov Grigory, Stegailov Vladimir, Lobachevskii Journal of Mathematics 2017 Vol. 38 No. 5 P. 974-977
The density functional theory (DFT) is a research tool of the highest importance for electronic structure calculations. It is often the only affordable method for ab initio calculations of complex materials. The pseudopotential approach allows reducing the total number of electrons in the model that speeds up calculations. However, there is a lack of pseudopotentials ...
Added: January 29, 2018
Norman G., Saitov I., Sartan R., Doklady Physics 2018 Vol. 63 No. 8 P. 313-316
Warm dense hydrogen is investigated by the ab initio molecular dynamics method near the fluid–
fluid phase transition. The metastable states are calculated along isotherms of 700 and 1000 K. The obtained
pressure ranges of metastable states are 0.47 and 0.32 Mbar, respectively. Their existence indicates that this
transition is a first-order phase transition. ...
Added: November 2, 2018
Evsyutin O., Kokurina A., Мещеряков Р. В. et al., Multimedia Tools and Applications 2018 Vol. 77 No. 21 P. 28567-28599
Many effective methods of the data embedding into digital images are based on the frequency transformations. However use of similar transformations is connected to the following problem: the built-in message is distorted because of information losses in case of restoration of pixels’ integer values from the frequency domain. It represents a vital issue if the ...
Added: September 3, 2019
Vitalii Yu. Kotov, Ivan S. Lunkov, Petr A. Buikin et al., New Journal of Chemistry 2023 Vol. 47 No. 5 P. 2666-2672
A series of hybrid halobismuthate solid solutions [4-Pi2C2]2[Bi2Br10-xIx] (4-PiC2 = 1,1′-(ethane-1,2-diyl)bis(4-methylpyridin-1-ium)) were obtained and structurally characterized. It was shown that upon Br/I substitution, the bromine atoms in the bridging positions of the anion were, first of all, replaced with iodine. In this case, significant and multidirectional deviation of the crystal lattice parameters of the solid solutions ...
Added: January 13, 2023
Komarov N. S., B. V. Andryushechkin, T. V. Pavlova, Surface Science 2016 Vol. 651 P. 112-119
Iodine adsorption on the Ni(111) surface has been studied in ultra-high vacuum conditions with scanning tunneling microscopy (STM), Auger electron spectroscopy (AES), low-energy electron diffraction (LEED) and density functional theory (DFT) calculations. At the first stage of adsorption, iodine was found to form a simple commensurate v3×v3R30∘ structure at the coverage of 0.33 ML. According ...
Added: February 26, 2018
Das A., Liu D., Wary R. R. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 43 P. 9604-9611
Doping of zinc oxide (ZnO) with manganese (Mn) tunes mid-bandgap states of ZnO to enhance its optical properties, and makes it into an efficient photoactive material for photoelectrochemical water splitting, waste removal from water, and other applications. We demonstrate that ZnO modified with 1 at.% Mn exhibits the best performance, as rationalized by experimental, structural ...
Added: October 18, 2023
Merkulov O. V., Shamsutov I. V., Ryzhkov M. A. et al., Journal of Alloys and Compounds 2023
Crystal structure and thermoelectric characteristics of the donor-doped CaMnO3–δ are
significantly affected by doping elements and by oxygen exchange with ambient air occurring at
temperatures above 700 K. To investigate the role of dopants and oxygen nonstoichiometry in
thermoelectric phenomena, polycrystalline Ca0.95Bi0.025Y0.025MnO3–δ was synthesized and the
obtained temperature dependences of thermal and electronic parameters were studied by DFT
calculation method. ...
Added: March 29, 2023
Sergei Valentinovich Fedorenko, IEEE Access 2021 Vol. 9 P. 38673-38686
A novel method for finding roots of polynomials over finite fields has been proposed.
This method is based on the cyclotomic discrete Fourier transform algorithm.
The improvement is achieved by using the normalized cyclic convolutions,
which have a small complexity and allow matrix decomposition,
as well as methods of adapting the truncated normalized cyclic convolutions calculation.
For small values of ...
Added: April 15, 2021
Norman G., Saitov I., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2016 Vol. 94 No. 043202 P. 043202-1-043202-8
We provide theoretical analysis of the reflectance of shock-compressed plasmas and warm dense matter for normal incidence of laser radiation as well as for the dependence of s- and p-polarized reflectivity on the incidence angle. The self-consistent approach for the calculation of the optical and electronic properties of warm dense matter and nonideal plasmas developed ...
Added: March 30, 2017
Zhao R., Xu S., Liu D. et al., Applied Catalysis B: Environmental 2023 Vol. 338 Article 123027
NiFe layered double hydroxide (LDH) is a non-noble benchmark catalyst for oxygen evolution reaction (OER). However, the mechanism of enhancing catalytic activities via incorporating foreign elements is still not resolved. Herein, we modulate the electronic structure of NiFe LDH by introducing high-valence Zr4+ to synergistically improve catalytic activity. NiFeZr LDH requires overpotential of only 182 mV at ...
Added: November 20, 2023
A.S. Vasenko, Agrawal S., Prezhdo O. et al., Journal of Chemical Physics 2022 Vol. 156 No. 9 Article 094702
Graphitic carbon nitride (GCN) has attracted significant attention due to its excellent performance in photocatalytic applications. Non-metal doping of GCN has been widely used to improve the efficiency of the material as a photocatalyst. Using a combination of time-domain density functional theory with nonadiabatic molecular dynamics, we study the charge carrier dynamics in oxygen and ...
Added: March 17, 2022
Morkhova Y., Orlova E., Kabanov A. et al., Solid State Ionics 2023 Vol. 400 Article 116337
The conductivity in the monoclinic polymorphs of Ln2MoO6 (Ln = Sm, Gd, Dy) oxymolybdates was investigated by theoretical and experimental methods. A theoretical approach consisted of geometrical-topological analysis, bond valence site energy, kinetic Monte-Carlo (KMC) modeling and density functional theory (DFT) calculations. The theoretical results have shown that oxygen ionic conductivity is possible in all ...
Added: August 30, 2023
Sergei Valentinovich Fedorenko, IEEE Signal Processing Letters 2016 Vol. 23 No. 6 P. 824-827
A novel method for computing the discrete Fourier transform (DFT) over a finite field based on the Goertzel-Blahut algorithm is described. The novel method is currently the best one for computing the DFT over even extensions of the characteristic two finite field, in terms of multiplicative complexity. ...
Added: January 26, 2018
Wang B., Wu Y., Liu D. et al., The Journal of Physical Chemistry Letters 2023 Vol. 14 No. 37 P. 8289-8295
Nonadiabatic molecular dynamics provides essential insights into excited-state processes, but it is computationally intense and simplifications are needed. The classical path approximation provides critical savings. Still, long heating and equilibration steps are required. We demonstrate that practical results can be obtained with short, partially equilibrated ab initio trajectories. Once the system’s structure is adequate and essential fluctuations are sampled, ...
Added: September 7, 2023
Fedorenko S., , in : Proceedings of Sixteenth International Workshop on Algebraic and Combinatorial Coding Theory at Svetlogorsk, Russia, September 02-08, 2018. : Skoltex, 2018. Ch. 43. P. 185-188.
Приведено доказательство теоремы об обратном циклотомическом DFT над конечным полем. ...
Added: September 25, 2018
Makhaneva A. Y., Zakharova E., Nesterenko S. et al., Journal of Solid State Chemistry 2023 Vol. 322 Article 123969
Mixed calcium-platinum phosphide CaPt4P6 was synthesized using flux-assisted high-temperature ampoule
technique. According to single-crystal XRD data it crystallizes in the monoclinic space group C2/c with Z ¼ 4 (a ¼
8.1361(3) Å, b ¼ 7.9489(3) Å, c ¼ 11.3803(5) Å, β ¼ 90.860(2)o, R1 ¼ 0.0240, wR2 ¼ 0.0618) and belongs to the
BaPt4As6 structure type, the structure ...
Added: October 23, 2023
Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Gerasimov I., Losev T., Evgeny Yu. Epifanov et al., Science 2022 Vol. 377 No. 6606 Article eabq3385
Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow ...
Added: September 25, 2022
S.L. Kovalenko, T.V. Pavlova, B.V. Andryushechkin et al., Physics of Wave Phenomena 2020 Vol. 28 No. 3 P. 293-298
Nickel-doped graphene has been synthesized from propylene on the Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene synthesis on the Ni(111) surface by both chemical vapor deposition (CVD) and temperature-programmed growth (TPG); apparently, they are always present in graphene ...
Added: December 7, 2020