• Title/Summary/Keyword: DFT Calculation

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Variance Distributions of the DFT and CDFT (DFT와 CDFT의 분산 분포)

  • 최태영
    • Journal of the Korean Institute of Telematics and Electronics
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    • v.21 no.4
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    • pp.7-12
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    • 1984
  • A composite - discrete courier transform (CDFT) is developed, which can diagonalize a real symmetric circulant matrix. In general the circulant matrices can be diagonalized by the discrete Fourier transform (DFT). With the analysis of the variance distributions of the DFT and CDFT for the general symmetric covariance matrix of real signals, the DFT and CDFT are compared with respect to the rate distortion performance measure. The results show that the CDFT is more efficient than the DFT in bit rate reduction. In addition, for a particular 64$\times$64 points covariance matrix (f(q)=(0.95)q), the amount of the relative average bit rate reduction for the CDFT with respect to the DFT is obtained by 0.0095 bit with a numerical calculation.

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A Relaying Algorithm Based on Discrete Fourier Transform and Its Application to Micro-Controller (이산푸리에변환을 이용한 계전 알고리즘의 마이크로컨트롤러에 적용)

  • Ahn, Yong-Jin;Kang, Sang-Hee;Lee, Seung-Jae;Choi, Myeon-Song
    • Proceedings of the KIEE Conference
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    • 1999.11b
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    • pp.288-290
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    • 1999
  • In view of the importance of DFT(Discrete Fourier Transform) in spectrum analysis, its computation efficiency is a topic. This paper presents calculation time to extract the power frequency at a fault signal using DFT. Furthermore, it is tested a relaying algorithm based on modified DFT and its application to Micro-controller.

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Comparison of Adsorption Configurations between Phenylalanine and Tyrosine on Ge(100)

  • Im, Hui-Seon;Yang, Se-Na;Lee, Han-Gil
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.08a
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    • pp.216-216
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    • 2011
  • We will investigate the bonding configurations of phenylalanine and tyrosine adsorbed on the Ge(100) surface using CLPES and DFT calculations. First, the C 1s, N 1s, and O 1s spectra obtained at 300 K revealed that both the amine and carboxyl groups of phenylalanine and tyrosine concurrently participated in adsorption on the Ge(100) surface without bond breaking using CLPES, depending on the extent of coverage. In the second place, we confirmed that the "O-H dissociated-N dative bonded structure" is the most stable structure implying kinetically favorable structure, and the "O-H dissociation bonded structure" is another stable structure manifesting thermodynamically advantageous structure using DFT calculations. This tendency turns up both phenylalanine and tyrosine, similarly. Furthermore, through the CLPES data and DFT calculation data, we discovered that the "O-H dissociated-N dative bonded structure" and the "O-H dissociation bonded structure" are preferred at 0.30 ML and 0.60 ML, respectively. Moreover, we found that the phenyl ring of phenylalanine is located in axial position to Ge(100) surface, but the phenyl ring of tyrosine is located in parallel to Ge(100) surface using DFT calculations.

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DFT Studies on Hydrogen Bonding in Water Complexes of Amino-substituted Pyridine (아미노 치환 피리딘-물 착화합물의 수소결합에 대한 DFT 연구)

  • Gab-Yong Lee;Ok-Ju Kim
    • Journal of the Korean Chemical Society
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    • v.47 no.2
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    • pp.96-103
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    • 2003
  • Density Functional Theory(DFT) calculations are performed to estimate the hydrogen bonding interaction energies in pyridine-water and amino-substituted pyridine-water complexes. Some equilibrium properties are also obtained for these complexes at B3LYP/aug-cc-pVDZ level. It is shown that the amino substitution increases the proton affinity of pyridine and stabilizes the hydrogen bond. The degree of stabilization upon formation of the complex varies with the number and the position of the amino groups.

Improvement in computing times by the elimination of redundancies in existing DFT and FFT (DFT 및 FFT에 있어서의 Redundancies와 그의 제거에 의한 Fourier 변환고속화)

  • 안수길
    • Journal of the Korean Institute of Telematics and Electronics
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    • v.14 no.6
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    • pp.26-30
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    • 1977
  • Redundancies in the Calculation of DFT and FFT are analized and new algorithms are proposed which are capable of reducing the machine time by a considerable amount. New extensions of T.D C.F. and T.D.F.T. are given for the discrete case which permit a deeper insights for the techniques of digital signal Proessing i. e. Discrete Fourier Transform, Convolution Sum and Correlation sequences.

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How Does the 2-Thiophenecarboxaldehyde Behaves on the Ge(100) Surface

  • Lee, Myungjin;Shin, Minjeong;Lee, Hangil
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.08a
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    • pp.136-136
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    • 2013
  • High-resolution photoemission spectroscopy (HRPES) measurements were collected and density functional theory (DFT) calculations were conducted to track the coverage dependent variation of the absorption structure of 2-thiophenecarboxaldehyde (C4H3SCHO: TPCA) on the Ge(100) surface at room temperature. In an effort to identify the most probably adsorption structures on the Ge(100) surface, we deposited TPCA molecules at a low coverage and at a high coverage and compared the differences between the electronic features measured using HRPES. The HRPES data provided three possible adsorption structures of TPCA on the Ge(100) surfaces, and DFT calculations were used to determine the plausibility of the structures. HRPES analysis, corroborated by DFT calculations, indicated that an S-dative bonded structure was the most probable adsorption structure at relatively lower coverage levels, the [4+2] cycloaddition structure was the second most probable structure, and the [2+2]-C=O cycloaddition structure was the last probable structure on the Ge(100) surfaces at relatively higher coverage levels.

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Fluorine-Induced Local Magnetic Moment in Graphene: A hybrid DFT study

  • Kim, Hyeon-Jung;Jo, Jun-Hyeong
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.08a
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    • pp.127.1-127.1
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    • 2013
  • Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of ${\sim}1{\mu}_B$, but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.

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