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    Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method / D. G. Fedorov [et al.] // Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P. 169-175, DOI 10.1016/j.cplett.2009.06.072. - Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers). - Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency . - JUL 28. - ISSN 0009-2614
Рубрики:
DENSITY-FUNCTIONAL THEORY
   GEOMETRY OPTIMIZATIONS
   SEMICONDUCTOR NANOWIRES
   SILICON NANOWIRES
   METHOD FMO
   ENERGY
   SURFACES
   RECONSTRUCTION
   CHEMISTRY
   PROTEINS
Кл.слова (ненормированные):
Energy gradients -- Fragment molecular orbital methods -- Future applications -- Geometry optimization -- Numerical criteria -- Silicon Nanowires -- Molecular modeling -- Molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.

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Держатели документа:
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark
Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

Доп.точки доступа:
Fedorov, D.G.; Kitaura, K.; Avramov, P. V.; Аврамов, Павел Вениаминович; Jensen, J.H.
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    Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots / P. V. Avramov [et al.] // J. Phys. Chem. C. - 2009. - Vol. 113, Is. 36. - P. 15964-15968, DOI 10.1021/jp904996e. - Cited Reference Count: 43. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Tcchnology Agency (JST) and a collaborative RFBR-JSPS Grant 0902-92107-Phi. One of the authors (S.I.) also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. - Финансирующая организация: Japan Science and Tcchnology Agency (JST); RFBR-JSPS Grant; Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan . - SEP 10. - ISSN 1932-7447
Рубрики:
IMPLANTED POROUS SILICON
   AUGMENTED-WAVE METHOD
   MU M LUMINESCENCE
   SI NANOCRYSTALS
   THIN-FILMS
   BASIS-SET
   ERBIUM
   PHOTOLUMINESCENCE
   DENSITY
   PSEUDOPOTENTIALS
Кл.слова (ненормированные):
Ab initio -- Atomic structure -- Density functionals -- Empirical pseudo-potential -- Endohedrals -- Energetic stability -- Er-doped -- Erbium complexes -- Erbium ion -- Experimental data -- Hartree-fock -- Many body perturbation theory -- Mass centers -- Perturbation approach -- Plane wave -- Pseudopotentials -- Quantum Dot -- Silicon quantum dots -- Strong binding -- Strong electron correlations -- Theoretical result -- Crystal atomic structure -- Electron correlations -- Electron density measurement -- Electronic properties -- Electronic structure -- Erbium -- Perturbation techniques -- Structural optimization -- Semiconductor quantum dots
Аннотация: Atomic and electronic structures of Goldberg-type silicon quantum dots and their endohedral erbium complexes were studied using ab initio and plane wave pseudopotential density functional and Moller-Plesset many-body perturbation theories. During atomic structure optimizations, the erbium ions occupy mass centers inside the central hollows of quantum dots of different symmetries. It was found that strong electron correlations within the Er 4f shell taken into account by empirical pseudopotential and post-Hartree-Fock perturbation approaches are responsible for strong binding of Er ions to quantum dots. We elucidate the effects of symmetry and discuss theoretical results in comparison to available experimental data,

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http://pubs.acs.org/doi/abs/10.1021/jp904996e.
Держатели документа:
SB RAS, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Natl Inst Adv Ind Sci & Technol, RICS, Tsukuba, Ibaraki 3058568, Japan
Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan
Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan
Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan

Доп.точки доступа:
Avramov, P. V.; Аврамов, Павел Вениаминович; Kuzubov, A. A.; Кузубов, Александр Александрович; Fedorov, D. G.; Irle, S.; Morokuma, K.
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Miniature suspended-substrate bandpass filter / B. A. Belyaev [et al.] // Prog. Electromagn. Res. C. - 2010. - Vol. 15. - P219-231, DOI 10.2528/PIERC10070604 . - ISSN 1937-8718
Кл.слова (ненормированные):
Attenuation poles -- Narrow band filter -- Optimization method -- Pass-band edge -- Resonator filters -- Strip conductors -- Stripline structures -- Microwave filters -- Resonators -- Strip telecommunication lines -- Bandpass filters
Аннотация: A new quasi-lumped suspended-substrate stripline structure admitting implementation of miniature highly selective narrowband filters is studied. Appreciable improvement of the device selectivity is achieved with supplementary strip conductors introduced between the resonators, which induce attenuation poles near both passband edges. Furthermore, these supplementary conductors reducing the coupling between the resonators allow diminishing the interresonator spacing and the total size. A four-resonator filter is synthesized using the intelligence optimization method. Experimental results of the manufactured filter are presented.

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Держатели документа:
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk 660036, Russian Federation
Institute of Engineering Physics and Radio Electronics, Siberian Federal University, Krasnoyarsk 660074, Russian Federation

Доп.точки доступа:
Belyaev, B. A.; Беляев, Борис Афанасьевич; Лексиков, Александр Александрович; Leksikov, A. A.; Tyurnev, V. V.; Тюрнев, Владимир Вениаминович; Serzhantov, A. M.; Сержантов, Алексей Михайлович
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    Bulgakov, E. N.
    Q-factor optimization in dielectric oligomers / E. N. Bulgakov, D. N. Maksimov // Phys. Rev. A. - 2019. - Vol. 100, Is. 3. - Ст. 033830, DOI 10.1103/PhysRevA.100.033830. - Cited References: 43. - This work was supported by the Ministry of Higher Education and Science of the Russian Federation (State Contract No. 3.1845.2017/4.6). . - ISSN 2469-9926. - ISSN 2469-9934
   Перевод заглавия: Оптимизация добротности в диэлектрических олигомерах

РУБ Optics + Physics, Atomic, Molecular & Chemical
Рубрики:
FOURIER MODAL METHOD
   PHOTONIC CRYSTAL
   BOUND-STATES
   ENHANCEMENT
Аннотация: In this paper we propose an optimization procedure for quality-factor (Q-factor) enhancement in dielectric oligomers. The oligomers are introduced as linear periodic chains of dielectric elements the individual Q factors of which are optimized via multipolar conversion in an avoided crossing of two resonant eigenfrequencies. It is demonstrated that when such dielectric elements are assembled into an infinite periodic array the coupling between individual resonances gives rise to an in-Γ optical bound state in the continuum (BIC) unprotected by symmetry. By setting up the oligomers of finite numbers of dielectric elements we observe high quality resonances which occur as traces of the infinite array band structure. The resulting high quality resonances exhibit light localization spots of a few squared wavelengths with Q factors Q ˃10 4. The localization is provided by similarity of the field pattern to that of the BIC with the losses at the edges of the array suppressed due to an almost flat BIC host band. The scaling law of the Q factor against the dielectric permittivity is derived.

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Держатели документа:
Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia.
RAS, Kirensky Inst Phys, Fed Res Ctr KSC SB, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, Krasnoyarsk 660041, Russia.

Доп.точки доступа:
Maksimov, D. N.; Максимов, Дмитрий Николаевич; Булгаков, Евгений Николаевич; Ministry of Higher Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [3.1845.2017/4.6]
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Efficiency comparison of the optimization methods that are used to design microwave filters [Text] / V. V. Tyurnev // Materials digest of the VUIth International Scientific and Practical conference "Space and time - coordinate system of human develop-ment", Kiev, August 25 - September 1. - 2011. - P75-76

Доп.точки доступа:
Tyurnev, V.V.; "Space and time - coordinate system of human develop-ment", International Scientific and Practical conference(2011 ; Aug. 25 - Sep. 1 ; Kiev)
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Peculiarities of Intelligence Optimization of a Microstrip Filter on Folded Dual-mode Resonators [Text] / I. A. Dovbysh, V. V. Tyurnev // Progress in Electromagnetics Research Symposium Proceedings (PIERS 2009). - 2009. - P. 1161-1163

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Доп.точки доступа:
Dovbysh, I.A.; Tyurnev, V. V.; Progress In Electromagnetics Research Symposium(26 ; 2009 ; Aug. ; 18-21 ; Moscow)
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Optimization of the contrast and transmittance in one-polarizer PDFLC cells / V. Ya. Zyryanov, S. L. Smorgon, V. F. Shabanov [et al.] // Proceedings of the international display research conference "Asia Display'98". - 2009. - P. 1037-1039

Доп.точки доступа:
Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; Smorgon, S. L.; Shabanov, V. F.; Шабанов, Василий Филиппович; Pozhidaev, E. P.; Andreev, A. L.; Kompanets, I. N.; Shin, S. T.; international display research conference "Asia Display'98"(18 ; 1998 ; Nov. 13 ; Seoul, Korea); Asia Display(18 ; 1998 ; Nov. 13 ; Seoul, Korea)
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Optimization of light modulation characteristics of polarizer-free PDFLC cells / V. Ya. Zyryanov, S. L. Smorgon, V. F. Shabanov [et al.] // 9th International Symposium "Advanced Display Technologies : basic studies of problems in information display" (FLOWERS 2000) : abstracts. - 2000. - P44-45 ; Proceedings of SPIE - The International Society for Optical Engineering. - 2001. - Vol. 4511

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Доп.точки доступа:
Zyryanov, V. Ya.; Зырянов, Виктор Яковлевич; Smorgon, S. L.; Shabanov, V. F.; Шабанов, Василий Филиппович; Pozhidaev, E. P.; Andreev, A. L.; Kompanets, I. N.; Maltese, P.; Haase, W.; "Advanced Display Technologies : basic studies of problems in information display", International Symposium(9 ; 2000 ; 10-12 Oct. ; Moscow, Russia)

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    Machine learning methods in assessing the effect of mixture composition on the physical and mechanical characteristics of road concrete / I. G. Endzhievskaya, A. S. Endzhievskiy, M. A. Galkin, M. S. Molokeev // J. Build. Eng. - 2023. - Vol. 76. - Ст. 107248, DOI 10.1016/j.jobe.2023.107248. - Cited References: 17. - The work was carried out within the framework of the Strategic Academic Leadership Program "Priority-2030" for the Siberian Federal University. The research in field of Machine Learning application was supported by the Tyumen Oblast Government, as part of the West-Siberian Interregional Science and Education Center’s project No. 89-DON (3) . - ISSN 2352-7102
   Перевод заглавия: Методы машинного обучения в оценке влияния состава смеси на физико-механические характеристики дорожного бетона
Кл.слова (ненормированные):
Concrete optimization -- Random forest -- Decision tree -- Machine learning -- Сement concrete roads
Аннотация: Current manuscript presents a study on the use of 48 experimental data points containing parameters of concrete production technological process and its properties, such as strength, density, and bending strength. It was revealed that temporal characteristics, specifically - compressive strength at the age of 3, 7, 28 days, R3, R7, and R28, are significantly correlated with each other, indicating that only one characteristic, such as R28 or Rfl 28, is sufficient for prediction. The absence of multiple correlations between parameters and properties suggests that linear regression analysis may not be accurate. Therefore, the use of Machine Learning is optimal; specifically Random Forest method is preferable due to ease of use and minimum hyperparameters for tuning. Low prediction errors (?1–11%) for 30% of the test data, as determined by the cross-validation method, confirm a relationship between the experimental parameters and the concrete properties. The most important parameters for achieving high values of compressive and bending strengths, R28 and Rfl 28, were identified, namely: air-entraining additives, granite crushed stone consisting of a mixture of fractions 5–20 mm, crushed stone derived from gravel of high strength grains of large fractions 10–20 mm. To obtain explanatory model, another Machine Learning method, that was used, called Decision Tree. The model showed that a high amount of crushed stone 10–20 mm from gravel, more than 212 (kg per 1 m3 of concrete mix), leads to a higher number of strong grains with smooth, rounded surface, thereby, reducing the bending strength of concrete. However, a large concentration of crushed stone mix fractions of 5–20 mm from granite, more than 537 (kg per 1 m3 of concrete mix), leads to the maximum roughness, which makes a significant contribution to the increased strength of concrete due to the adhesion of the matrix and aggregates to each other.

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Держатели документа:
Siberian Federal University, Svobodny Ave., 79, Krasnoyarsk, 660041, Russia
Laboratory of Theory and Optimization of Chemical and Technological Processes, University of Tyumen, Tyumen, 625003, Russia
Laboratory of Crystal Physics, Kirensky Institute of Physics SB RAS, Krasnoyarsk, 660036, Russia

Доп.точки доступа:
Endzhievskaya, I. G.; Endzhievskiy, A. S.; Galkin, M. A.; Molokeev, M. S.; Молокеев, Максим Сергеевич
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10.

Nanoparticle shape optimization for Tamm-plasmon-polariton-based organic solar cells in the visible spectral range / R. G. Bikbaev, S. Y. Vetrov, I. V. Timofeev, V. F. Shabanov // Photonics. - 2022. - Vol. 9, Is. 11. - Ст. 786, DOI 10.3390/photonics9110786. - Cited References: 28. - The reported study was funded by a grant of the President of the Russian Federation №MK-46.2021.1.2 . - ISSN 2304-6732
Кл.слова (ненормированные):
photonic crystal -- Tamm plasmon polariton -- organic solar cell
Аннотация: The effect of the shape of the nanoparticles and the polarization of incident light on the surface current density and the efficiency of an organic solar cell based on the Tamm plasmon polariton is investigated. In the cases of both elongated and flattened nanoparticles, it is shown that the efficiency of such a solar cell is increased when the electric field vector is parallel to the largest axis of the spheroid.

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Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Krasnoyarsk, 660041, Russian Federation

Доп.точки доступа:
Bikbaev, R. G.; Бикбаев, Рашид Гельмединович; Vetrov, S. Y.; Timofeev, I. V.; Тимофеев, Иван Владимирович; Shabanov, V. F.; Шабанов, Василий Филиппович
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