• 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.

• Journal of the Korean Chemical Society
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• v.49 no.1
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• pp.7-15
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• 2005

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.35 no.6
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• pp.556-561
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• 2022

Computational material science as an application of Density Functional Theory (DFT) to the discipline of material science has emerged and applied to the research and development of energy materials and electronic materials such as semiconductor. However, there are a few difficulties, such as generating input files for various types of materials in both the same calculating condition and appropriate parameters, which is essential in comparing results of DFT calculation in the right way. In this tutorial status report, we will introduce how to create crystal structures and to prepare input files automatically for the Vienna Ab initio Simulation Package (VASP) and Gaussian, the most popular DFT calculation programs. We anticipate this tutorial makes DFT calculation easier for the ones who are not experts on DFT programs.

• Journal of the Institute of Electronics Engineers of Korea TC
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• v.45 no.2
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• pp.97-102
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• 2008

In this paper, we address the OFDM based on DFT or DCT in Cognitive Radio system. An adaptive OFDM based on DFT or DCT in Cognitive Radio system has the capacity to nullify individual carriers to avoid interference to the licensed users. Therefore, there could be a considerably large number of zero-valued inputs/outputs for the IDFT/DFT or IDCT/DCT on the OFDM transceiver. Hence, the standard methods of DFT and DCT are no longer efficient due to the wasted operations on zero. Based on this observation, we present a transform decomposition on two dimensional(2-D) systolic array for IDFT/DFT and IDCT/DCT, this algorithm can achieve an efficient computation for OFDM in Cognitive Radio system

• The Journal of Korean Institute of Communications and Information Sciences
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• v.35 no.5A
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• pp.490-495
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• 2010

In this paper, we propose an sequential spectrum sensing algorithm utilizing DFT. The conventional sensing algorithm using FFT contains redundant computation due to the characteristic of FFT which computes all frequency components at one time. The proposed sensing algorithm utilizing DFT computes a frequency component once at a time according to the priority and decides presence of signal. The proposed sensing algorithm can provide similar detection performance to the conventional scheme while computations of the sensing process could be reduced significantly depends on an early detection of signal.

• Journal of the Institute of Convergence Signal Processing
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• v.8 no.2
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• pp.106-112
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• 2007

This paper proposes a hybrid architecture algorithm for fast computation of DCT and DFT via recursive factorization. Recursive factorization of DCT-II and DFT transform matrix leads to a similar architectural structure so that common architectural base may be used by simply adding a switching device. Linking between two transforms was derived based on matrix recursion formula. Hybrid acrchitectural design for DCT and DFT matrix decomposition were derived using the generation matrix and the trigonometric identities and relations. Data flow diagram for high-speed architecture of Cooley-Tukey type was drawn to accommodate DCT/DFT hybrid architecture. From this data flow diagram computational complexity is comparable to that of the fast DCT algorithms for moderate size of N. Further investigation is needed for multi-mode operation use of FFT architecture in other orthogonal transform computation.

• Korean Journal of Mineralogy and Petrology
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• v.34 no.2
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• pp.121-131
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• 2021

Magnesium (Mg) present in carbonate minerals as impurities has been used as a geochemical proxy to infer the environmental conditions where the minerals precipitated. The reliability of Mg geochemical proxies requires fundamental understanding of Mg incorporation into minerals based on accurate speciation of Mg ²⁺ in the crystal structure, which is determined mainly by application of X-ray absorption spectroscopy (XAS). However, high uncertainties are involved in interpreting the XAS spectra of minerals containing trace amount of Mg ²⁺. Because density function theory (DFT) can predict an XAS spectrum for a crystal structure, DFT calculations can reduce the uncertainties in the interpretation of the XAS spectrum. In this study, we calculated ab initio Mg K-edge absorption spectra of Mg silicates and (hydr)oxides based on DFT and analyzed the correlation between the calculated spectra and Mg structural parameters. Our ab initio Mg K-edge absorption spectra well reproduced the key features of the experimental spectra. The absorption-edge positions of the calculated spectra showed the weak positive correlation with the average Mg-O bond distance or Mg effective coordination number. The current study shows that DFT-based core-level spectroscopy method is a powerful tool in providing standard Mg K-edge spectra of diverse Mg minerals and determining the Mg chemical species within carbonate minerals.

• Journal of the Korean Chemical Society
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• v.48 no.5
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• pp.537-541
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• 2004

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.275-285
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• 2014

Dipyrene-based fluorescent chemosensor(분자 1)가 개발되었다. 분자 1은 여러 금속이온 중 $Cu^{2+}$와 $Hg^{2+}$의 fluorescent chemosensor로서 센싱할 수 있고, excimer-switch off mechanism에 따라 $Cu^{2+}$와 $Hg^{2+}$ 금속이온을 감지한다. Ground state와 excited state에 대한 DFT와 TD-DFT 방법을 통해 분자 1의 $Hg^{2+}$에 대한 형광 turn on/off을 확인하고, 구조변화에 따른 molecular orbital을 계산하였다. 계산결과 분자 1은 excited state에서 excimer를 형성할 수 있으나 $1+Hg^{2+}$는 excimer를 형성하지 못함을 알 수 있었다. 여기서 우리는 분자 1과 $Hg^{2+}$ 금속이온 결합에 대하여 실험값과 비교 분석하여 그 메커니즘 조사하였다.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.290-291
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• 2013

Ab initio DFT 계산을 통해서 $Si/SiO_2$ 계면의 Band offset을 계산 했다. Si과 $SiO_2$ 각각의 물질을 계산한 결과로 얻은 로컬 퍼텐셜을 기준으로 Valence band와 Conduction band의 band edge의 위치를 결정할 수 있다. 그리고 계면 계산으로 얻은 로컬포텐셜을 이용하여 두물질의 로컬 퍼텐셜의 상대적인 위치를 결정할 수 있고 이를 이용하여 Band offset을 결정 할 수 있었다.