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## Pseudopotential for electronic structure calculations of uranium compounds

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 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.

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

T.V. Pavlova, B. V. Andryushechkin, G.M. Zhidomirov, Journal of Physical Chemistry C 2016 Vol. 120 No. 5 P. 2829-2836

First-principle density-functional calculations have been applied to study the interaction of molecular chlorine with the (111) plane of copper. Using transition-state search method, we considered the elementary processes (Cl2 dissociation, adsorption, diffusion, association, and desorption) on the chlorinated Cu(111) surface. A systematic study of possible desorption pathways has been carried out for different species (Cl, Cl2, ...

Added: February 26, 2018

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

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

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

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

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

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

M.Yu. Kagan, JETP Letters 2016 Vol. 103 No. 11 P. 728-738

In this short review, we first discuss the results, which are mainly devoted to the generalizations of the famous Kohn–Luttinger mechanism of superconductivity in purely repulsive fermion systems at low electron densities. In the context of repulsive-U Hubbard model and Shubin–Vonsovsky model we consider briefly the superconducting phase diagrams and the symmetries of the order parameter ...

Added: November 18, 2016

Katushkina O. A., Quemerais E., Izmodenov V.V. et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 2017 Vol. 122 No. 11 P. 10921-10937

In this work, we present for the first time the Lyman α intensities measured by Voyager 1/UVS in 2003–2014 (at 90–130 AU from the Sun). During this period Voyager 1 measured the Lyman α emission in the outer heliosphere at an almost fixed direction close to the upwind (i.e.“ toward the interstellar flow). The data show an unexpected behavior in 2003–2009: the ...

Added: January 26, 2018

Alfimov M., Litvinov A., Journal of High Energy Physics 2022 No. 01 Article 43

We study regularization scheme dependence of beta-function for sigma models with two-dimensional target space. Working within four-loop approximation, we conjecture the scheme in which the beta-function retains only two tensor structures up to certain terms containing zeta_3. Using this scheme, we provide explicit solutions to RG flow equation corresponding to Yang-Baxter- and lambda-deformed SU(2)/U(1) sigma ...

Added: February 1, 2022

Ружицкая Д. Д., САМОЙЛЕНКО А. А., Иванов А. Д. et al., Optoelectronics, Instrumentation and Data Processing 2017 Vol. 54 No. 1 P. 1-8

This paper presents an algorithm for processing the transmission spectra of whisperinggallery optical microcavities for use as a nanoparticle detector. The algorithm is based on the broadening of the microcavity resonance curve during precipitation of nanoparticles on the microcavity surface. Experimental results on the detection of particles are compared with Langmuir adsorption theory. The contribution ...

Added: May 25, 2018

Nagaev K., Маношин А. А., Physical Review B: Condensed Matter and Materials Physics 2020 Vol. 102 Article 155411

We calculate the electrical and thermal conductivity of a two-dimensional electron gas with strong spin-orbit
coupling in which the scattering is dominated by electron-electron collisions. Despite the apparent absence of
Galilean invariance in the system, the two-particle scattering does not affect the electrical conductivity above
the band-crossing point where both helicity bands are filled. Below the band-crossing point ...

Added: October 14, 2021

Ratnikov F., Mokhnenko S., Journal of High Energy Physics 2022 Article 166

The differential cross-section of prompt inclusive production of long-lived charged particles in proton-proton collisions is measured using a data sample recorded by the LHCb experiment at a centre-of-mass energy of 𝑠√s = 13 TeV. The data sample, collected with an unbiased trigger, corresponds to an integrated luminosity of 5.4 nb−1. The differential cross-section is measured as a ...

Added: December 29, 2022

Terekhovich V., Эпистемология и философия науки 2019 Т. 56 № 1 С. 169-184

The framework of simple opposition realism - anti-realism is not enough to analyze the views on the reality of unobservable objects of quantum theory. First, it is necessary to distinguish between realism in relation to the theory and realism in relation to the theory’s objects. Secondly, realism in relation to classical objects can be combined, ...

Added: February 12, 2020

Maslov V., Теоретическая и математическая физика 2019 Т. 201 № 1 С. 65-83

We study the process of a nucleon separating from an atomic nucleus from the mathematical standpoint
using experimental values of the binding energy for the nucleus of the given substance. A nucleon becomes
a boson at the instant of separating from a fermionic nucleus. We study the further transformations of
boson and fermion states of separation in a ...

Added: November 1, 2019

Kolokolov I., Lebedev V., Sizov G. A., Journal of Experimental and Theoretical Physics 2011 Vol. 140 No. 2 P. 387-400

We analyze magnetic kinematic dynamo in a conducting fluid where the stationary shear flow is accompanied by relatively weak random velocity fluctuations. The diffusionless and diffusion regimes are described. The growth rates of the magnetic field moments are related to the statistical characteristics of the flow describing divergence of the Lagrangian trajectories. The magnetic field ...

Added: February 2, 2017

Orekhov M., Russian Journal of Physical Chemistry A 2021 Vol. 95 P. 2059-2064

Molecular dynamic models are created for properties of bivalent ions in organic solvents. It is shown that molecules of the considered solvents bound to ions via oxygen atoms. A theoretical model is developed that describes the ion coordination number. The coordination number in this model is determined by the ratio between the sizes of the ...

Added: October 14, 2021

Загорский Д. Л., Долуденко И. М., Каневский В. М. et al., Известия РАН. Серия физическая 2021 Т. 85 № 8 С. 1088-1094

FeCo and FeNi alloyed nanowires (NW) were obtained by the matrix synthesis method: the effect of the
growth voltage and the effect of using a reference electrode were studied. It is shown that the composition of
FeNi nanowires strongly depends on the growth potential (with its increase, the bcc structure is changing into
fcc), and it is also ...

Added: November 12, 2021

Aaij R., Abdelmotteleb A. S., Abellán Beteta C. et al., Physical Review Letters 2022 Vol. 129 No. 9 Article 091801

The first study of the angular distribution of μþμ− pairs produced in the forward rapidity region via the Drell-Yan reaction pp → γ=Z þ X → lþl− þ X is presented, using data collected with the LHCb detector at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 5.1 fb−1. The coefficients ...

Added: December 29, 2022

Kuzmichev S. A., Kuzmicheva T. E., Tchesnokov S. N. et al., Journal of Superconductivity and Novel Magnetism 2016 Vol. 29 No. 4 P. 1111-1116

We present temperature dependences of the large and the small superconducting gaps measured directly by SnS-Andreev spectroscopy in various Fe-based superconductors and MgB2. The experimental L,S(T ) are wellfitted with a two-gap model based on Moskalenko and Suhl system of equations (supplemented with a BCS integral renormalization). From the fitting procedure, we estimate the key ...

Added: March 19, 2016

M. : Faculty of Physics, MSU, 2017

The Low Temperature Physics Conference is an international event held every three years, under the auspices of the IUPAP through its Commission C5 on Low Temperature Physics. The aim of these conferences is to exchange information and views among the members of the international scientific community in the general field of Low Temperature Physics. It ...

Added: October 1, 2017

Min Namkung, Younghun K., Scientific Reports 2018 Vol. 8 No. 1 P. 16915-1-16915-18

Sequential state discrimination is a strategy for quantum state discrimination of a sender’s quantum
states when N receivers are separately located. In this report, we propose optical designs that can
perform sequential state discrimination of two coherent states. For this purpose, we consider not
only binary phase-shifting-key (BPSK) signals but also general coherent states, with arbitrary prior
probabilities. Since ...

Added: November 16, 2020

49606783, Russian Journal of Mathematical Physics 2019 Vol. 26 No. 2 P. 168-173

The parameters of unstable short-living isotopes are studied from
the mathematical point of view. The values of the chemical potential
and activity parameters that determine the neutron halo arising when
the neutron separates from the nucleus of an unstable isotope are
calculated. The analogy between nuclear physics and economics is
considered from the point of view of such parameters as ...

Added: August 25, 2019