JaLCDOI 10.18926/15418
FullText URL Mem_Fac_Eng_OU_26_1_51.pdf
Author Totsuji, Hiroo| Shirokoshi Hideki| Nara, Shigetoshi|
Abstract Variable shape molecular dynamics is formulated for the one-component plasma and the structural transition from the fcc lattice to the bcc lattice has been observed. It is emphasized that the condition of constant volume should be imposed when deformations of periodic boundary conditions are taken into account.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1991-11-30
Volume volume26
Issue issue1
Start Page 51
End Page 59
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307555
JaLCDOI 10.18926/15403
FullText URL Mem_Fac_Eng_OU_27_2_19.pdf
Author Nara, Shigetoshi| Totsuji, Hiroo|
Abstract Numerical simulations of a single layer recurrent neural network model in which the synaptic connection matrix is formed by summing cyclic products of succesive patterns show that complex dynamics can occur with the reduction of a connectivity parameter which is the number of connection between neurons. The structure in these dynamics is discussed from the viewpoint of realizing complex function using complex dynamics.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1993-03-25
Volume volume27
Issue issue2
Start Page 19
End Page 40
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307451
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 10.18926/15395
FullText URL Mem_Fac_Eng_OU_27_1_65.pdf
Author Nara, Shigetoshi| Hara Yuji| Totsuji, Hiroo|
Abstract Quantum mechnical electron wave transfer between two quantum wires which are weakly coupled via a thin potential barrier is considered. The total electronic states are calculated with both analytical ( no field case ) and numerical methods ( under applied electric fields ). The transfer efficiency is evaluated for several specified cases of geometrical structures, potential barrier heights and the externally applied electric field. Estimated trasfer time is of the order of one picosecond in typical mesoscopic structures. The model in this paper can be used to determine important structure parameters for experiments on electron directional coupler controled by external elctric field.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 1992-11-25
Volume volume27
Issue issue1
Start Page 65
End Page 79
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002307405
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 10.18926/15383
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
JaLCDOI 10.18926/14150
FullText URL Mem_Fac_Eng_39_1_46.pdf
Author Kadono, Keisuke| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract We present a real-space, polynomial-expansion approach to electron dynamics in nanostructured semiconductors. The Chebyshev expansion method is employed for efficient calculation of timeevolution of single-electron wave function. Details of the formulation are described. The method is applied to the electron transport in nanostructured semiconductors such as Si nanowires. The mean-square displacement and diffusivity of electron in Si chains are obtained as functions of length of the chains. The results show clearly ballistic behavior of electron in the pure Si chain.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2005-01
Volume volume39
Issue issue1
Start Page 46
End Page 51
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308231
JaLCDOI 10.18926/14121
FullText URL Mem_Fac_Eng_OU_40_1_40.pdf
Author Takashi, Miyake| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract The electron system of arbitrary degeneracy can be mapped onto a classical system where electrons of the same spin are assigned an additional interaction and the effect of degeneracy is taken into account through an imaginative temperature. We apply this method to electrons in quantum dots modeled as two-dimensional electron liquid confined in a finite domain by a harmonic potential. We analyze distribution functions by molecular dynamics instead of solving integral equations which are not so useful in the case without translational invariance.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2006-01
Volume volume40
Issue issue1
Start Page 40
End Page 43
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308268
JaLCDOI 10.18926/14120
FullText URL Mem_Fac_Eng_OU_40_1_36.pdf
Author Uchida, Atsushi| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract We present a Stochastic-Difference-Equation (SDE) approach to long time-scale molecular dynamics (MD) simulations, which are required for nanosecond-scale phenomena. In this method, the MD trajectory in a fixed time period is obtained as a stationary solution of an action functional based on an error accumulation of the equation of motion along the path, thus reducing the problem to a boundary-value problem, instead of an initial-value problem in the ordinary MD method. We apply the method to formation processes of Cu thin film via nanocluster deposition onto a substrate. The applicability of the SDE algorithm to the problem and the effects of the choice of SDE parameters on the optimization processes of configuration pathway are examined.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2006-01
Volume volume40
Issue issue1
Start Page 36
End Page 39
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308517
JaLCDOI 10.18926/14119
FullText URL Mem_Fac_Eng_OU_40_1_31.pdf
Author Ogawa, Takafumi| Totsuji, Chieko| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract We analyze the melting of spherical Yukawa clusters by Monte Carlo simulations. Spherical clusters are expected to be found in dusty plasmas in an isotropic environment such as microgravity and serve as a model for classical clusters. We obtain the specific heat through fluctuations of the potential energy and identify its peak as the transition temperature. Melting temperatures are compared with those of bulk Yukawa systems and it is confirmed that the melting temperature increases and approaches the bulk value with the increase of the system size.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2006-01
Volume volume40
Issue issue1
Start Page 31
End Page 35
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308329
JaLCDOI 10.18926/14061
FullText URL Mem_Fac_Eng_OU_42_56.pdf
Author Miyake Takashi| Totsuji, Chieko| Nakanishi Kenta| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract We analyze the ground state of the two-dimensional quantum system of electrons confined in a parabolic potential with the system size around 100. We map the system onto a classical system on the basis of the classical-map hypernetted-chain (CHNC) method which has been proven to work in the integral-equation-based analyses of uniform unbounded systems and then apply classical numerical simulations. We find that the confined system undergoes the transition to the spin polarized state with the decrease of the average density and the corresponding critical value is as low as rs ∼ 0.3 in terms of the usual rs parameter estimated for the average density. As the ground state for given value of the rs parameter, our data give the critical value for the transition around 20 which is consistent with the known possibility. The advantage of our method is a direct applicability to geometrically complex systems which are difficult to analyze by integral equations. The application to the structure like quantum dots reported here is the first example of such applications.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2008-01
Volume volume42
Issue issue1
Start Page 56
End Page 59
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308633
JaLCDOI 10.18926/14060
FullText URL Mem_Fac_Eng_OU_42_53.pdf
Author Chai Hong| Totsuji, Hiroo|
Abstract In order to transfer quantum information, the use of spin chains has been proposed and their transfer characteristics have been analyzed. As one of the latter, the maximum of the transfer probability over sufficiently long time period is often considered important and some examples with high maximum values have been given. In these examples, the coupling between neighboring spins are tuned so as to attain high efficiency. In this article, we discuss the effect of noise on the values of coupling constant. As a result, we propose a system where the efficiency is high and also the effect of noise is small.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2008-01
Volume volume42
Issue issue1
Start Page 53
End Page 55
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308635
JaLCDOI 10.18926/14059
FullText URL Mem_Fac_Eng_OU_42_48.pdf
Author Totsuji, Chieko| Miyake Takashi| Nakanishi Kenta| Tsuruta, Kenji| Totsuji, Hiroo|
Abstract Based on the mapping introduced by the classical-map hypernetted-chain (CHNC) method, classical numerical simulations, Monte Carlo and molecular dynamics, have been applied to the twodimensional electron fluid and the results are compared with those of quantum Monte Carlo simulations hitherto reported. It is shown that polarization properties of the ground state obtained by the diffusion Monte Carlo method are reproduced within the accuracy of quantum simulations by both of two mapping functions for the quantum temperature which have been proposed within the CHNC method. These results may serve as the basis of numerical simulations based on the CHNC method which are applicable to finite non-periodic systems like quantum dots and systems at finite temperatures.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2008-01
Volume volume42
Issue issue1
Start Page 48
End Page 52
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308425
JaLCDOI 10.18926/14058
FullText URL Mem_Fac_Eng_OU_42_44.pdf
Author Ogawa Takafumi| Tsuruta, Kenji| Totsuji, Chieko| Totsuji, Hiroo| Hiroshi Iyetomi|
Abstract To analyze vibrational properties of Si crystal with a single charge-neutral vacancy, we perform large-scale simulations based on tight-binding molecular-dynamics method. Vibrational modes and frequencies are obtained by diagonalizing dynamical matrix within a harmonic approximation. Results indicate that there exist vibrational modes spatially localized around the vacancy and large frequency shifts associated with the localized modes contribute significantly to reduction of the vibrational free energy.
Publication Title Memoirs of the Faculty of Engineering, Okayama University
Published Date 2008-01
Volume volume42
Issue issue1
Start Page 44
End Page 47
ISSN 0475-0071
language 英語
File Version publisher
NAID 120002308412