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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zyryanov V. Y., Smorgon S. L., Shabanov A. V., Pozhidaev E. P.
Заглавие : Optimization of the contrast, brightness, and modulation amplitude of light in electrooptic devices based on polymer-encapsulated ferroelectric liquid crystals
Место публикации : Tech. Phys. Lett. - 1998. - Vol. 24, Is. 6. - P.483-484. - ISSN 1063-7850, DOI 10.1134/1.1262154
Примечания : Cited References: 6
Аннотация: An analysis is made of the relations connecting the maximum optical transmittance, the light modulation amplitude, and the contrast in a polymer-encapsulated ferroelectric liquid-crystal device to the geometry of device and the tilt angle theta of the director. The correctness of the calculations is confirmed by their agreement with experimental measurements. (C) 1998 American Institute of Physics. [S1063-7850(98)02806-7].
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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) : Fedorov A. S., Sorokin P. B.
Заглавие : Optimization of the calculations of the electronic structure of carbon nanotubes
Место публикации : Phys. Solid State: AMER INST PHYSICS, 2005. - Vol. 47, Is. 11. - P2196-2202. - ISSN 1063-7834, DOI 10.1134/1.2131167
Примечания : Cited References: 19
Предметные рубрики: MOLECULAR-DYNAMICS
ELASTIC PROPERTIES
TUBES
Аннотация: A method is proposed for calculating the electronic structure and physical properties (in particular, Young's modulus) of nanotubes, including single-walled carbon nanotubes. This method explicitly accounts for the periodic boundary conditions for the geometric structure of nanotubes and makes it possible to decrease considerably (by a factor of 10-10(3)) the time needed to calculate the electronic structure with minimum error. In essence, the proposed method consists in changing the geometry of the structure by partitioning nanotubes into sectors with the introduction of the appropriate boundary conditions. As a result, it becomes possible to reduce substantially the size of the unit cell of the nanotube in two dimensions, so that the number of atoms in a new unit cell of the modified nanotube is smaller than the number of atoms in the initial unit cell by a factor equal to an integral number. A decrease in the unit cell size and the corresponding decrease in the number of atoms provide a means for drastically reducing the computational time, which, in turn, substantially decreases with an increase in the degree of partition, especially for nanotubes with large diameters. The results of the calculations performed for carbon and non-carbon (boron nitride) nanotubes demonstrate that the electronic structures, densities of states, and Young's moduli determined within the proposed approach differ insignificantly from those obtained by conventional computational methods. (c) 2005 Pleiades Publishing, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Ovchinnikov S. G., Shneider E. I.
Заглавие : Effective Hamiltonian for HTSC cuprates taking into account electron-phonon interaction in the strong-correlation regime
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2005. - Vol. 101, Is. 5. - P844-855. - ISSN 1063-7761, DOI 10.1134/1.2149064
Примечания : Cited References: 38. - This work was supported by the Russian Foundation for Basic Research (project no. 03-02-16124), the program “Quantum Macrophysics” of the Presidium of the Russian Academy of Sciences, the Foundation in Support for Russian Science, the Foundation of Noncommercial
Предметные рубрики: HIGH-TEMPERATURE SUPERCONDUCTORS
D-WAVE SUPERCONDUCTIVITY
T-C
DISPERSION
SCATTERING
OXIDES
STATE
MODEL
Ключевые слова (''Своб.индексиров.''): electron beams--electronic structure--optimization--phonons--electron correlations--hubbard x operators--spin-photon interaction--hamiltonians
Аннотация: Electron-phonon interaction is sequentially derived from a realistic p-d multiband model for the cuprates under conditions of strong electron correlations. The electronic structure is described using the representation of the Hubbard X operators in a generalized tight-binding method. Dependences of the diagonal and off-diagonal (on lattice sites) matrix elements of electron-phonon interaction on the wavevectors are found for three phonon modes, namely, breathing, apical breathing, and bending modes. The interactions of the breathing and bending modes with electrons are shown to contribute to the formation of kinks in the (0; 0)-(pi; pi) and (0; 0)-(pi; 0) directions, respectively. A low-energy t-J* model with phonons is developed; apart from electron-phonon interaction, it also includes spin-phonon interaction. The elimination of phonons gives an effective electron-electron interaction that depends on the occupation number of a multielectron term and on the carrier concentration due to strong electron correlations. (c) 2005 Pleiades Publishing, Inc.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Aplesnin S. S.
Заглавие : Effect of bond fluctuations on the transport properties of manganites and nickelates
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2007. - Vol. 104, Is. 5. - P766-774. - ISSN 1063-7761, DOI 10.1134/S1063776107050111
Примечания : Cited References: 26
Предметные рубрики: NEUTRON-DIFFRACTION
CHARGE DISPROPORTIONATION
ELECTRONIC-STRUCTURE
MAGNETIC ORDER
TRANSITIONS
PEROVSKITES
PRNIO3
GAP
Ключевые слова (''Своб.индексиров.''): crystal structure--manganites--optimization--thermal conductivity--thermal effects--bond fluctuations--nickelates--orthorhombic crystal structure--nickel compounds
Аннотация: For the manganites RMnO(3) (R = La, Pr, Nd), a mechanism is proposed to explain the anomalous temperature dependences of the kinetic coefficients, resistivity, and thermoelectric power during the transition from the pseudocubic O to the orthorhombic O' crystal structure. The contributions of the bending and stretching modes of the octahedron to the formation of thermal-conductivity maxima and to the deviation from the linear dependence of ln(rho/T) on 1/T at low temperatures have been estimated. In nickelates, the metal-insulator transition is caused by lattice-polaron pinning by the stretching mode of the octahedron, and the low-temperature anomaly of the thermal conductivity is related to electron scattering by the bending mode of the octahedron.
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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 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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10.

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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