• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.238-243
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• 1993

A self-consistent-field Green's matrix method for the calculation of electronic properties of chemisorbed system is devised and applied to the methanol on copper(110) surface. The method is based on CNDO Hartree-Fock approximation. Contour integration in the complex energy plane is used for an efficient calculation of the charge-density bond-order matrix. The information on each fragment prior to chemisorption is efficiently used and a small number of iterations are needed to reach the self-consistency. The changes of density of states and other quantities of methanol due to chemisorption are consistent with reported experimental results.

• Geophysics and Geophysical Exploration
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• v.1 no.1
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• pp.8-18
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• 1998

In exploration seismology, the Kirchhoff hyperbola has been successfully used to migrate reflection seismo-grams. The mathematical basis of Kirchhoff hyperbola has not been clearly defined and understood for the application of prestack or poststack migration. The travel time from the scatterer in the subsurface to the receivers (exploding reflector model) on the surface can be a kinematic approximation of Green's function when the source is excited at position of the scatterer. If we add the travel time from the source to the scatterer in the subsurface to the travel time of exploding reflector model, we can view this travel time as a kinematic approximation of the partial derivative wavefield with respect to the velocity or the density in the subsurface. The summation of reflection seismogram along the Kirchhoff hyperbola can be evaluated as an inner product between the partial derivative wavefield and the field reflection seismogram. In addition to this kinematic interpretation of Kirchhoff hyperbola, when we extend this concept to shallow refraction seismic data, the stacking of refraction data along the straight line can be interpreted as a measurement of an inner product between the first arrival waveform of the partial derivative wavefield and the field refraction data. We evaluated the Kirchhoff hyperbola and the straight line for stacking the refraction data in terms of the first arrival waveform of the partial derivative wavefield with respect to the velocity or the density in the subsurface. This evaluation provides a firm and solid basis for the conventional Kirchhoff migration and the straight line stacking of the refraction data.

• Nuclear Engineering and Technology
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• v.53 no.2
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• Journal of the Korean Chemical Society
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• v.63 no.2
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• pp.73-77
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• 2019

We compared methodologies based on the density functional theory (DFT), e.g., time-dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff approximation (TDA-DFT), and spin-unrestricted DFT (UDFT), that are usually employed to optimize the geometries of ${\pi}$-conjugated molecules in their lowest lying triplet excited ($T_1$) state. As a model system for ${\pi}$-conjugated molecules, we employed 1,2,3,4,5-pentacyano-6-phenyl-benzene. In conjunction with 6-31G(d) basis sets, we made use of gap-tuned range-separated ${\omega}B97X$ functional which is often employed recently in the calculations of molecular excited states. Near the equilibrium geometries, we found that the important difference between the geometries derived at UDFT level and those at TD-DFT or TDA-DFT methods: more stable ground-state energies but higher triplet excitation energies for UDFT derived geometries. In the studies, we discuss such differences in more detail.

• New Physics: Sae Mulli
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• v.68 no.11
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• pp.1183-1191
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• 2018

The plasmon behaviors in a superlattice of $GaAs/Al_xGa_{1-x}As$ multiple quantum wells with a half-parabolic confining potential due to different dielectric interfaces are studied under magnetic and electric fields perpendicular and parallel to the superlattice axis by using a previously published theoretical framework. From the density-density correlation functions by considering the intrasubband and the inter-subband transitions under the random phase approximation, we calculate the dispersion energies of the surface and the bulk states as functions of the composition of the multiple quantum well structure and of the magnetic field strength and the average electric field strength over the quantum well. The Raman intensities for various magnetic field strengths and average electric field strengths over the quantum well are also obtained as a function of the energy of the incoming light for these states.

• Applied Microscopy
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• v.47 no.3
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• pp.105-109
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• 2017

The effect of temperature and vanadium metal concentration on the electronic and thermoelectric properties of Si in the diamond cubic structure has been investigated using a combination of density functional theory simulations and the semi classical Boltzmann's theory. The BotzTrap code within the constant relaxation time approximation has been used to obtain the Seebeck coefficient and other transport properties of interest for alloys of the structure $Si_{1-x}V_x$, where x is 0, 0.125, 0.25, 0.375, and 0.5. The thermoelectric properties have been extracted for a temperature range of 300 K to 1,000 K. The general trend with V atom substitution for Si causes the Seeback coefficient to increase and the thermal conductivity to decrease for the various alloys. The optimum values are for $Si_5V_3$ and $Si_4V_4$ alloys for charge carrier concentrations of $10^{21}cm^{-3}$ in the mid temperature range of 500~800 K. This is a very desirable effect for a promising thermoelectric and the figure of merit ZT approaches 0.2 at 600 K for the p-type $Si_5V_3$ alloy.

• Journal of the Korean Operations Research and Management Science Society
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• v.38 no.1
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• pp.201-216
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• 2013

Diffusion is a basic mathematical tool for modern financial engineering. The theory of the estimation methods for diffusion models is an important topic of the financial engineering. Many researches have been tried to apply the likelihood estimation method for estimating diffusion models. However, the likelihood estimation method for diffusion is complicated and needs much amount of computing. In this paper we develop the estimation methods which are simple enough to be compared to the Euler approximation method, and efficient enough statistically to be compared to the likelihood estimation method. We devise pseudo-likelihood and propose the maximum pseudo-likelihood estimation methods. The pseudo-likelihoods are obtained by approximating the transition density with normal distributions. The means and the variances of the distributions are obtained from the delta expansion suggested by Lee, Song and Lee (2012). We compare the newly suggested estimators with other existing estimators by simulation study. From the simulation study we find the maximum pseudo-likelihood estimator has very similar properties with the maximum likelihood estimator. Also the maximum pseudo-likelihood estimator is easy to apply to general diffusion models, and can be obtained by simple numerical steps.

• Korean Journal of Fisheries and Aquatic Sciences
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• v.51 no.3
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• pp.305-312
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• 2018

This study was carried out to investigate euphausiid abundance in an acoustic survey from March 2010 to July 2010 to suggest reasonable usage and management of the euphausiid Euphausia pacifica in the coastal area of Guryongpo Pohang. The acoustic data were analyzed by the 2-frequency difference method and the distorted wave born approximation acoustical theoretical model, which is used for organisms of weak target strength with small scatter, such as euphausiid scatter, among other marine organisms. The distribution and monthly density of euphausiids were estimated in the survey area. The results show that the volume back scattering strength frequency difference for euphausiid was 13.91-7.6 dB, and their monthly averag density was $28.2g/m^2$.

• Journal of Magnetics
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• v.21 no.1
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• pp.6-11
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• 2016

The magnetic anisotropy energy (MAE) and the saturation magnetization $B_s$ of (110) $Fe_nCo_n$ heterostructures with n = 1, 2, and 3 are investigated in first-principles within the density functional theory by using the precise full-potential linearized augmented plane wave (FLAPW) method. We compare the results employing two different exchange correlation potentials, that is, the local density approximation (LDA) and the generalized gradient approximation (GGA), and include the spin-orbit coupling interaction of the valence states in the second variational way. The MAE is found to be enhanced significantly compared to those of bulk Fe and Co and the magnetic easy axis is in-plane in agreement with experiment. Also the MAE exhibits the in-plane angle dependence with a two-fold anisotropy showing that the $[1{\overline{I}}0]$ direction is the most favored spin direction. We found that as the periodicity increases, (i) the saturation magnetization $B_s$ decreases due to the reduced magnetic moment of Fe far from the interface, (ii) the strength of in-plane preference of spin direction increases yielding enhancement of MAE, and (iii) the volume anisotropy coefficient decreases because the volume increase outdo the MAE enhancement.

• The Korean Journal of Applied Statistics
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• v.28 no.5
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• pp.895-906
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• 2015

Diffusion is a mathematical tool to explain the fluctuation of financial assets and the movement of particles in a micro time scale. There are ongoing statistical trials to develop an estimation method for diffusion models based on likelihood. When we estimate diffusion models by applying the maximum likelihood estimation method on data observed at discrete time points, we need to know the transition density of the diffusion. In order to approximate the transition densities of diffusion models, we suggests the method to approximate the path integral of the random process with normal random variables, and compare the numerical properties of the method with other approximation methods.