• Journal of the Korean Chemical Society
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• v.67 no.1
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• pp.13-18
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• 2023

We evaluate electron density functional theories for the computation of 0-1 and 1-2 transition energies of local OH stretching motion of water molecules in condensed phases. By examining thirteen density functionals and nine sets of basis functions, it was found that the optimal combination that predicts the transition energies highly correlated with those calculated by the coupled cluster theory, CCSD(T), is the hybrid density functional theory developed by Head-Gordon group, ωB97X(D)/6-31+G^*.

• Proceedings of the Korean Information Science Society Conference
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• 2005.11b
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• pp.796-798
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• 2005

본 연구에서는 엔트로피 이론을 사용하여 ICA(Independent Component Analysis) 점수함수를 생성하는 새로운 밀도추정자(Density Estimator)를 제안한다. 원 신호에 대한 밀도함수의 추정은 적당한 점수함수를 생성하기 위해 필요하고, 미분 가능한 밀도함수인 커널을 이용한 밀도추정법(Kernel Density Estimation)을 이용하여 점수함수를 생성하였다. 보다 빠른 점수함수의 생성을 위해서 식의 형태를 convolution 형태로 표현하였으며, ICA 학습을 위해서 결합엔트로피를 최대화(Joint Entropy Maximization)하는 방향으로 커널의 폭을 학습하였다. 이를 위해서 기울기 강하법(Gradient descent method)를 사용하였으며, 이러한 제약 사항은 새로운 밀도 추정자를 설계하기 위한 기본적인 개념을 나타낸다. 실험결과, 커널의 폭을 담당하는 smoothing parameters들이 일정한 값으로 학습함을 알 수 있었다.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Journal of the Earthquake Engineering Society of Korea
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• v.9 no.6 s.46
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• pp.53-58
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• 2005

Semi-analytical methodology to examine the dynamic responses of a bridge is developed via the joint probability density function. The evolution of joint probability density function is evaluated by the semi-analytical procedure developed. The joint probability function of the bridge responses can be obtained by solving the path-integral solution of the Fokker-Planet equation corresponding to the stochastic differential equations of the system. The response characteristics are observed from the joint probability density function and the boundary of the envelope of the probability density function can provide the maxima ol the bridge responses.

• Proceedings of the Korean Institute of Intelligent Systems Conference
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• 2004.10a
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• pp.543-546
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• 2004

Bishop과 Nabney에 의해 소개된 기존의 혼합 밀도 네트워크(Mixture Density Network)에서는 조건부 확률밀도 함수의 매개변수들(parameters)이 하나의 MLP(multi-layer perceptron)의 출력 벡터로 주어진다. 최근에는 변형된 혼합 밀도 네트워크(Modified Mixture Density Network)라고 하는 이름으로 조건부 확률밀도 함수의 선분포(priors), 조건부 평균(conditional means), 그리고 공분산(covariances) 등이 각각 독립적인 MLP의 출력벡터로 주어지는 경우를 다룬 연구가 보고된 바 있다. 본 논문에서는 조건부 평균이 입력에 관해 선형인 경우를 위한 버전에 대한 이론과 매트랩 프로그램 개발 및 적용을 다룬다. 본 논문에서는 우선 일반적인 혼합 밀도 네트워크에 대해 간단히 설명하고, 혼합 밀도 네트워크의 출력인 다층 퍼셉트론의 매개변수를 각각 다른 다층 퍼셉트론에서 학습시키는 변형된 혼합 밀도 네트워크를 설명한 후, 각각 다른 다층 퍼셉트론을 통해 매개변수를 얻는 것은 동일하나 평균값은 선형함수를 통해 얻는 혼합 밀도 네트워크 버전을 소개한다. 그리고, 모의실험을 통하여 이러한 혼합 밀도 네트워크를의 적용가능성에 대해 알아본다.

• The Korean Journal of Applied Statistics
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• v.4 no.2
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• pp.149-156
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• 1991

The theory of the asymptotic behavior of Toeplitz forms is applicable to some problems concerning the local limit theorem.

• Journal of the Korean Chemical Society
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• v.55 no.1
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• pp.7-13
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• 2011

As an aid towards improving the treatment of exchange and correlation effects in electronic structure calculations, it is desirable to have a clear picture of concepts of exchange-correlation functionals in computational calculations. For achieving this aim, it is necessary to perform different theoretical methods for many groups of materials. We have performed hybrid density functional theory (DFT) methods to investigate the density charges of atoms in rings and cages of carbon nanotube. DFT methods are engaged and compared their results. We have also been inclined to see the impression of exchange and correlation on nuclearnuclear energy and electron-nuclear energy and kinetic energy. With due attention to existence methods, B3P86, B3PW91, B1B96, BLYP and B3LYP have used in this work.

• Journal of the Korean Chemical Society
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• v.63 no.3
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• pp.151-159
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• 2019

The TADF properties for carbazol-dicyanobenzene, carbazol-diphenyl sulfone, carbazol-benzonitrile derivatives as OLED candidate materials are theoretically investigated using density functional theory (DFT) with $6-31G^{**}$, cc-pVDZ, and cc-pVTZ basis sets. The optimized geometries, harmonic vibrational frequencies, and HOMO-LUMO energy separations are predicted at the B3LYP/$6-31G^{**}$ level of theory. The harmonic vibrational frequencies of the molecules considered in this study show all real numbers implying true minima. The time dependent density functional theory (TD-DFT) calculations have been also applied to investigate the absorption and emission wavelength (${\lambda}_{max}$), energy differences (${\Delta}E_{ST}$) between excited singlet ($S_1$) and triplet ($T_1$) states of candidate materials.

• Water for future
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• v.33 no.5
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• pp.49-55
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• 2000

전통적인 매개변수적 목적함수 추정방법은 관측자료의 모든 영역에 걸쳐 선형 또는 지수함수 형태의 가정을 기본으로 매개변수를 추정하는 반면 비매개 변수적 Kernel 가중함수를 이용한 방법은 목적함수의 형태에 대한 가정이 필요 없이 관심 있는 임의의 추정지점에서 이웃하는 자료를 이용하여 목적함수를 국지적으로 근사하는 방법이다. 추계학적 수문학의 전형적인 문제인 "목적함수의 가정"에 의해 발생되는 문제를 줄이려는 노력의 일환으로 비매개변수적 Kernel 가중함수를 이용하는 방법에 연구되었고, 본 지면에서는 Kernel 가중함수를 이용한 비매개변수적 확률밀도함수의 기본이론과 빈도해석, 회귀모형 및 비동질성 천이확률 등의 수문학적 응용에 대하여 살펴보았다.

• KSCE Journal of Civil and Environmental Engineering Research
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• v.26 no.6A
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• pp.1001-1011
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• 2006

It is a general agreement that exact statistical solutions can be found by a Monte Carlo technique. Due to difficulties, however, in the numerical generation of random fields, which satisfy not only the probabilistic distribution but the spectral characteristics as well, it is recognized as relatively difficult to find an exact response variability of a structural response. In this study, recognizing that the random field assumes a constant over the domain under consideration when the correlation distance tends to infinity, a semi-theoretical solution of response variability is proposed for general structures. In this procedure, the probability density function is directly used. It is particularly noteworthy that the proposed methodology provides response variability for virtually any type of probability density function, and has capability of considering correlations between multiple random variables.