JaLCDOI 10.18926/15460
FullText URL Mem_Fac_Eng_OU_28_2_45.pdf
Author Totsuji, Hiroo| Hashimoto, Seiji| Nara, Shigetoshi|
Abstract Difficulties in simulating systems composed of classical and quantum particles lie in the treatment of the many-body interactions between quantum particles and the geometrical variety of configurations of classical particles. In order to overcome these difficulties, we have developed some numerical methods and applied them to simple cases. As for stationary states, the finite element method provides us with sufficient geometrical freedom. Combined with the Kohn-Sham equation based on the density functional theory, this method virtually satisfies our requirement. In order to investigate time-dependent phenomena, we apply the time-dependent Kohn-Sham equation. Adopting the finite difference method, we are able to follow the development of quantum many-body system. As an example, we estimate the effects of the potential height, the electric field, and many-body interactions in some transition processes in quantum wells coupled by a tunneling barrier. This example is important in itself in relation to semiconductor superlattices and also serves as a benchmark for quantum simulations, variety of geometry corresponding to that of classical particles.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1994-03-15
Volume volume28
Issue issue2
Start Page 45
End Page 52
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307158
JaLCDOI 10.18926/15394
FullText URL Mem_Fac_Eng_OU_27_1_55.pdf
Author Totsuji, Hiroo| Tachibana Hiroyuki| Hashimoto Seiji| Nara, Shigetoshi|
Abstract The ground state of a system of electrons accumulated in a pair of coupled symmetric quantum wires is analyzed on the basis of density functional theory. It is shown that, in a domain of physical parameters, electrons are localized in either of wires. The main contribution to the total energy of this system comes from the Hartree energy, or the electrostatic energy, and the exchange-correlation energy between electrons. The ground state is determined by a competition between these contributions: We have symmetric electron distributions when the Hartree energy dominates and asymmetric (localized) states are realized in the opposite case. This kind of simple system with bistable electronic states may be applied to semiconductor memory devices.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1992-11-25
Volume volume27
Issue issue1
Start Page 55
End Page 64
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307892
JaLCDOI 10.18926/20011
FullText URL Mem_Fac_Eng_OU_29_1_7.pdf
Author Hiroyuki Tachibana| Totsuji, Hiroo| Nara, Shigetoshi| Totsuji, Chieko|
Abstract Effects of interface fluctuations on the electronic states in semiconductor quantum dots are analyzed on the basis of numerical solutions for ground state wave functions and energy eigenvalues. It is shown that the effective volume of confinement becomes smaller than the real volume of quantum dots due to fluctuation. This effect comes from the fact that the wave functions with larger characteristic wavelength are not able to deform themselves following the fluctuation of interfaces exactly.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1994-11-30
Volume volume29
Issue issue1
Start Page 7
End Page 14
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002310741
JaLCDOI 10.18926/19674
FullText URL Mem_Fac_Eng_OU_33_2_71.pdf
Author Tsuruta, Kenji| Totsuji, Hiroo| Totsuji, Chieko|
Abstract A parallel tight-binding molecular dynamics with an order-N [O(N))] algorithm is implemented to perform large-scale simulation of nanostructured materials. The algorithm is based on the Fermi-operator expansion of an electronic energy and force, and we present its basic formalisms. Accuracy necessary for molecular-dynamics simulations can be obtained by a proper truncation in the expansion. Parallel efficiency on a parallel PC cluster shows nearly ideal scaling behavior with respect to the number of processors. Applicability of the method to a silicon-carbide system is examined.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1999-04-27
Volume volume33
Issue issue2
Start Page 71
End Page 77
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002309027
JaLCDOI 10.18926/19673
FullText URL Mem_Fac_Eng_OU_33_2_61.pdf
Author Totsuji, Hiroo| Tsuruta, Kenji| Totsuji, Chieko|
Abstract The behavior of multicomponent plasmas in the Penning-Malmberg traps is discussed with the parameters corresponding to experiments with antiprotons and cryogenic electrons. The relaxation times for the energy transfer antiprotons to electrons and between parallel and perpendicular components of electrons are estimated. It is shown that, depending on the values of parameters, both the former and the latter can be the bottleneck in the cooling process.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1999-04-27
Volume volume33
Issue issue2
Start Page 61
End Page 69
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002309106
JaLCDOI 10.18926/19671
FullText URL Mem_Fac_Eng_OU_33_2_51.pdf
Author Totsuji, Hiroo| Tsuruta, Kenji| Totsuji, Chieko|
Abstract Density functional molecular dynamics method is applied to hydrogen plasma in the domain of liquid metallic hydrogen. Tentative results for the proton-proton pair distribution function and the electron-proton pair distribution function are obtained. It is shown that with the increase of the parameter γ(s), we have increasingly strong screening of proton charge by electrons and the decrease of electron density in the domain between protons.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1999-04-27
Volume volume33
Issue issue2
Start Page 51
End Page 59
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002309192
JaLCDOI 10.18926/19636
FullText URL Mem_Fac_Eng_OU_32_23.pdf
Author Totsuji, Hiroo| Kishimoto, Tokunari| Totsuji, Chieko|
Abstract Parameters characterizing the structure ot confined Yukawa system are estimated for 'dusty plasmas', clouds of charged macroscopic particles formed near the boundary between plasma and the sheath and leviated by negatively biased electrode. When we have dust particles with different ratios of charge to mass, they form a two-dimensional Yukawa mixture or separate two-dimensional one-companent Yukawa systems, depending on the charge density in the sheath and number density of dust particles. In order to provide a basis for numerical simulations on Yukawa mixtures including Coulombic case, we summarize mathematical expressions necessary for molecular dynamics.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1998-04-20
Volume volume32
Issue issue1-2
Start Page 23
End Page 41
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002309150
JaLCDOI 10.18926/17833
FullText URL Mem_Fac_Eng_OU_43_27.pdf
Author Totsuji, Hiroo|
Abstract When the Coulomb coupling between fine particles becomes sufficiently strong in fine particle plasmas, the isothermal compressibility of the whole system diverges and we have a phase separation and an associated critical point. Experimental conditions of fine particle plasmas, densities and temperatures of components and the fine particle size, are obtained corresponding to characteristic parameters around the critical point and the dependency on ion species and other factors is discussed.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2009-01
Volume volume43
Start Page 27
End Page 31
ISSN 1349-6115
language 英語
File Version publisher
NAID 120002308947
JaLCDOI 10.18926/17831
FullText URL Mem_Fac_Eng_OU_43_22.pdf
Author Totsuji, Hiroo| Chai Hong| Totsuji, Chieko| Tsuruta, Kenji|
Abstract For the transfer of quantum information and the creation of entangled states, the application of tuned spin chains, systems of spins with the nearest-neighbor coupling tuned so as to give high efficiency, has been proposed and some examples of high performance have been given by several authors. In this article, the effect of deviations from tuned values and the effect of resultant asymmetry are investigated through numerical simulations and theoretical analyses. It is shown that there exists a system where the transfer efficiency is comparable with exactly tuned ones and, at the same time, robust to noises in the coupling constants. It is also shown that the effect of asymmetry on the efficiency of entanglement creation is of the second order when the asymmetry is small.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2009-01
Volume volume43
Start Page 22
End Page 26
ISSN 1349-6115
language 英語
File Version publisher
NAID 120002308966
JaLCDOI 10.18926/17829
FullText URL Mem_Fac_Eng_OU_43_16.pdf
Author Kurose Tomoyuki| Tsuruta, Kenji| Totsuji, Chieko| Totsuji, Hiroo|
Abstract The finite-difference time-domain (FDTD) method has been applied to the calculation of the phonon band structure of two-dimensional (2D) phononic crystals, consisting of metal cylinders placed periodically in liquid. By comparing several combinations of materials for metal cylinder and liquid, we analyze the dependence of the band structures on sound speed and density of liquid media. Moreover, the negative refraction of the acoustic waves is observed at the interfaces between phononic crystal slab and the liquid. We find that an acoustic“lens effect”with the slab appears due to the negative refractions. The relationship between the focal intensity in the lens effect and the band structure is discussed.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2009-01
Volume volume43
Start Page 16
End Page 21
ISSN 1349-6115
language 英語
File Version publisher
NAID 120002308928
JaLCDOI 10.18926/17826
FullText URL Mem_Fac_Eng_OU_43_8.pdf
Author Umeda Ryosuke| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract Metamaterial which has negative permittivity and permeability is investigated via computer simulations. Effects of the nanostructure on dielectric and magnetic properties of the material are taken into account by introducing the Drude-Lorentz model in the materials dispersion. We include multi-band process in the dielectric response in order to reproduce accurately experimental values of bulk Au thin film. Size effect on the dispersion is examined by comparing the model with that of a noble metal particle. Based on the dispersion model constructed, we analyze the electromagnetic response of nanostructured metamaterials to evanescent waves at microwave and optical frequencies via finite-difference time-domain simulatioins on parallel computer. A re- focusing and an amplification of the evanescent waves propagating through a metamaterial, consisting of metal slab/vacuum stacking, is demonstrated for the frequencies of 30GHz and 744THz.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2009-01
Volume volume43
Start Page 8
End Page 15
ISSN 1349-6115
language 英語
File Version publisher
NAID 120002308833
JaLCDOI 10.18926/15422
FullText URL Mem_Fac_Eng_OU_29_2_57.pdf
Author Totsuji, Hiroo|
Abstract As plasmas with extremely reduced dimensionality, properties of one-dimensional classical plasmas are analyzed in the domain of strong coupling and static and dynamic structure factors and the plasmon dispersion relation are obtained. These plasmas may be realized in Penning traps with sufficiently strong confinement and also in semiconductor quantum wires under appropriate conditions.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1995-03-27
Volume volume29
Issue issue2
Start Page 57
End Page 65
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307838
JaLCDOI 10.18926/15402
FullText URL Mem_Fac_Eng_OU_30_2_27.pdf
Author Totsuji, Hiroo| Kishimoto, Tokunari| Totsuji, Chieko|
Abstract The behavior of the Yukawa system in external one-dimensional force fields is analyzed by the molecular dynamics simulation. The formation of layered structures at low temperatures is observed and the relation between the number of layers and characteristic parameters of the system is obtained. Since the Yukawa system serves as a model of clouds of dust particles in plasmas (dusty plasma) which play an important role in plasma processes of semiconductor engineering, the results may be useful to control the quality of semiconductor wafers in such processes. In simulations, periodic boundary conditions are imposed in two dimensions and deformations of periodic boundaries are allowed in order to reduce the effect of boundaries without giving too much constraint on the symmetry.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1996-03-29
Volume volume30
Issue issue2
Start Page 27
End Page 37
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307582
JaLCDOI 10.18926/15401
FullText URL Mem_Fac_Eng_OU_30_2_21.pdf
Author Tachibana Hiroyuki| Totsuji, Hiroo|
Abstract In order to apply quantum waveguides to electronic devices, we calculate the electrostatic potential in the split-gate quantum wire and establish the relation between the electrostatic potential and the square well potential which is usually assumed in simulations of these waveguides. The height and width of the square well potential are expressed as simple functions of the gate voltage and their dependencies are clarified. The results may be useful in calculating the characteristics of electronic devices based on quantum waveguides as functions of controllable parameters such as gate voltage.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1996-03-29
Volume volume30
Issue issue2
Start Page 21
End Page 25
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307620
JaLCDOI 10.18926/15383
FullText URL Mem_Fac_Eng_OU_30_1_89.pdf
Author Totsuji, Chieko| Sanaka Yoshiaki| Totsuji, Hiroo|
Abstract Based on the tight-binding method, electronic bands of the mixed perovskite oxides are calculated in order to develop the electronic theory of ferroelectric phase transitions in these mixtures which are difficult to describe within the phenomenological theories. Diagonal elements of Hamiltonian matrix of parent materials are assumed to differ by 0.1eV and mixtures are simulated by lattices of supercells containing 2(3) = 8 or 3(3) = 27 unit cells randomly assigned to either material. The width of the conduction and valence bands have maxima and the band gap has a minimum at intermediate mixing ratio. Results are in agreement with those of other analyses on random systems and even 2(3)-cell computation seems to serve as a first approximation for our purpose.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1995-12-28
Volume volume30
Issue issue1
Start Page 89
End Page 97
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307957
JaLCDOI 10.18926/15381
FullText URL Mem_Fac_Eng_OU_30_1_75.pdf
Author Totsuji, Hiroo| Inoue, Yoshihiko| Kishimoto, Tokunari| Totsuji, Chieko| Nara, Shigetoshi|
Abstract Molecular dynamics of the Yukawa system, the system of particles interacting via the Yukawa or the screened Coulomb potential, are formulated for various statistical ensembles and external conditions. The Yukawa potential smoothly interpolates the long-range Coulomb and the short-range interactions by adjusting a single parameter, the screening length. In order to reduce the effect of boundaries, the periodic boundary conditions are imposed and the deformations of the fundamental vectors of periodicity are taken into account. Ewald-type expressions for interaction energy, force, and kinematic pressure are given explicitly.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1995-12-28
Volume volume30
Issue issue1
Start Page 75
End Page 87
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307479
JaLCDOI 10.18926/15361
FullText URL Mem_Fac_Eng_OU_35_77.pdf
Author Kishimoto Tokunari| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract In order to perform the large-scale molecular dynamics simulation of the Yukawa system, a mathematical expression for molecular dynamics using the fast multipole method is described. The model simulations are also performed to test the performance of our implementation of the FMM.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2001-03-27
Volume volume35
Issue issue1-2
Start Page 77
End Page 95
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307940
JaLCDOI 10.18926/15358
FullText URL Mem_Fac_Eng_OU_35_63.pdf
Author Shinomiya Shigeru| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract We present a theoretical study of Si(1-x)Ge(x) alloys based on tight-binding molecular dynamics (TBMD) calculations. First, we introduce a new set of nonorthogonal tight-binding parameters for silicon and germanium based on the previous work by Menon and Subbaswamy [Phys. Rev. B 55, 9231 (1997); J. Phys: Condens. Matter 10, 10991 (1998)]. We then apply the method to structural analyses of Si(1-x)Ge(x) alloys. The equilibrium volume and atomic structure for a given x are obtained by the TBMD method. We also calculate the bulk modulus B, elastic constants C(11), C(12) and C(44) as a function of x. The results show that the moduli vary monotonically, but nonlinearly, between the values of Si crystal and Ge crystal. The validity of the results is also discussed.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2001-03-27
Volume volume35
Issue issue1-2
Start Page 63
End Page 75
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307673
JaLCDOI 10.18926/15166
FullText URL Mem_Fac_Eng_OU_31_1_19.pdf
Author Totsuji, Hiroo| Kishimoto, Tokunari| Totsuji, Chieko|
Abstract As a model of dusty plasmas in external fields, Yuka.wa system in a one-dimensional external field is analyzed by molecular dynamics simulations and theoretical approaches. It is shown that particles form clear thin layers (sheets) at low temperatures and the number of layers changes discretely with characteristic parameters of the system, accompanying the rearrangements of whole system from nearly equipartitioned layers to also nearly equipartitioned layers. The number, positions and populations of layers are obtained as functions of characteristic parameters. The shell (sheet) model which has been successful for confined one-component plasmas is extended to this system and results of numerical experiments are reproduced to a good accuracy. The effect of cohesive energy in each layer is of essential importance to reproduce discrete changes in the number of sheets.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1996-12-27
Volume volume31
Issue issue1
Start Page 19
End Page 33
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307616
JaLCDOI 10.18926/14152
FullText URL Mem_Fac_Eng_39_1_52.pdf
Author Kanamori, Katsuya| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract Thermal behavior of Coulomb clusters in a three dimensional confining potential is investigated by molecular dynamics simulations for system sizes of 1,000 to 20,288 ions. The specific heat of the system of shell-structured 20,000 ions is peaked almost at the same temperature as the system of bcc-structured 20,288 ions with much sharper structure for the latter. The diffusion coefficient and the peak to valley ratio of the two-dimensional pair distribution function on the outermost shell are obtained both as a function of temperature. The rotational movement of each shell in the system of 104 ions is observed.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2005-01
Volume volume39
Issue issue1
Start Page 52
End Page 55
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308445