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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : 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
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Kuzubov A. A., Fedorov D. G., Irle S., Morokuma K.
Заглавие : Strong Electron Correlations Determine Energetic Stability and Electronic Properties of Er-Doped Goldberg-Type Silicon Quantum Dots
Место публикации : J. Phys. Chem. C. - 2009. - Vol. 113, Is. 36. - P.15964-15968. - SEP 10. - ISSN 1932-7447, DOI 10.1021/jp904996e
Примечания : 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
Предметные рубрики: IMPLANTED POROUS SILICON
AUGMENTED-WAVE METHOD
MU M LUMINESCENCE
SI NANOCRYSTALS
THIN-FILMS
BASIS-SET
ERBIUM
PHOTOLUMINESCENCE
DENSITY
PSEUDOPOTENTIALS
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Belyaev B. A., Лексиков, Александр Александрович, Tyurnev V. V., Serzhantov A. M.
Заглавие : Miniature suspended-substrate bandpass filter
Место публикации : Prog. Electromagn. Res. C. - 2010. - Vol. 15. - С. 219-231. - ISSN 19378718 (ISSN), DOI 10.2528/PIERC10070604
Ключевые слова (''Своб.индексиров.''): 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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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bulgakov E. N., Maksimov D. N.
Заглавие : Q-factor optimization in dielectric oligomers
Коллективы : Ministry of Higher Education and Science of the Russian FederationMinistry of Education and Science, Russian Federation [3.1845.2017/4.6]
Место публикации : Phys. Rev. A. - 2019. - Vol. 100, Is. 3. - Ст.033830. - ISSN 2469-9926, DOI 10.1103/PhysRevA.100.033830. - ISSN 2469-9934(eISSN)
Примечания : 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).
Предметные 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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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Tyurnev V.V.
Заглавие : Efficiency comparison of the optimization methods that are used to design microwave filters
Коллективы : "Space and time - coordinate system of human develop-ment", International Scientific and Practical conference
Место публикации : 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. - С. 75-76
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Dovbysh I.A., Tyurnev V. V.
Заглавие : Peculiarities of Intelligence Optimization of a Microstrip Filter on Folded Dual-mode Resonators
Коллективы : Progress In Electromagnetics Research Symposium
Место публикации : Progress in Electromagnetics Research Symposium Proceedings (PIERS 2009). - 2009. - P.1161-1163
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zyryanov V. Ya., Smorgon S. L., Shabanov V. F., Pozhidaev E. P., Andreev A. L., Kompanets I. N., Shin S. T.
Заглавие : Optimization of the contrast and transmittance in one-polarizer PDFLC cells
Коллективы : international display research conference "Asia Display'98", Asia Display
Место публикации : Proceedings of the international display research conference "Asia Display'98". - 2009. - P.1037-1039
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Zyryanov V. Ya., Smorgon S. L., Shabanov V. F., Pozhidaev E. P., Andreev A. L., Kompanets I. N., Maltese P., Haase W.
Заглавие : Optimization of light modulation characteristics of polarizer-free PDFLC cells
Коллективы : "Advanced Display Technologies : basic studies of problems in information display", International Symposium
Место публикации : 9th International Symposium "Advanced Display Technologies : basic studies of problems in information display" (FLOWERS 2000): abstracts. - 2000. - С. 44-45; \b Proceedings of SPIE - The International Society for Optical Engineering. - 2001. - Vol. 4511
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Endzhievskaya I. G., Endzhievskiy A. S., Galkin M. A., Molokeev M. S.
Заглавие : Machine learning methods in assessing the effect of mixture composition on the physical and mechanical characteristics of road concrete
Колич.характеристики :18 с
Место публикации : J. Build. Eng. - 2023. - Vol. 76. - Ст.107248. - ISSN 23527102 (eISSN), DOI 10.1016/j.jobe.2023.107248
Примечания : 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)
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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Bikbaev R. G., Vetrov S. Y., Timofeev I. V., Shabanov V. F.
Заглавие : Nanoparticle shape optimization for Tamm-plasmon-polariton-based organic solar cells in the visible spectral range
Место публикации : Photonics. - 2022. - Vol. 9, Is. 11. - Ст.786. - ISSN 23046732 (ISSN), DOI 10.3390/photonics9110786
Примечания : Cited References: 28. - The reported study was funded by a grant of the President of the Russian Federation №MK-46.2021.1.2
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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