• 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 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 Internet Computing and Services
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• v.4 no.3
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• pp.31-37
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• 2003

In this paper, an efficient non-scan design-for-testability (DFT) method for finite state machine(FSM) is proposed. The proposed method always guarantees short test pattern generation time and complete fault efficiency. It has a lower area overhead than full-scan and other non-scan DFT methods and enables to apply test patterns at-speed. The efficiency of the proposed method is demonstrated using well-known MCNC'91 FSM benchmark circuits.

• The Transactions of the Korean Institute of Electrical Engineers P
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• v.57 no.2
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• pp.102-108
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• 2008

AC generator plays an important role of power system. The large AC generator fault may lead to large impacts or perturbations in power system. And then the protection of a generator has very important role in maintaining stability in a power system. In present, the DFT(discrete Fourier transform) based RDR(ratio differential relay) had been widely applied to a internal fault of a generator stator winding. But DFT has a serious drawback. In the course of transforming a target signal to frequency domain, time information is lost. DWT uses a time-scale region. This paper proposes an advanced fault detection algorithm using DWT(discrete Wavelet transform) to enhance the drawback of conventional DFT based relaying. To evaluate the performance of the proposed relaying, we used the test data which were sampled with 720 [Hz] per cycle and obtained from ATP(alternative transient program) simulation. And we made a comparative study of conventional DFT based RDR and the proposed relaying.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2021.05a
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• pp.91-92
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• 2021

In the present work, we simulated and explained the bonding of three alkanethiols - hexanethiol (HT), decanethiol (DT), and 11-mercaptoundecanoic acid (MDA) - with Fe(110) surface and Fe2 clusters using Density Functional Theory (DFT) to probe the corrosion inhibition mechanisms. The interaction energies computed from periodic DFT calculations successfully predicted the experimental inhibition performance. We have found strong covalent bond formation between S(thiol) and Fe-atoms in both approaches, further confirmed by the projected density of states and electron density difference. Besides, natural bond orbital (NBO) charge distribution showed that DT had stronger electron-donation and back-donation synergic interactions with Fe-atoms.

• Journal of the korean academy of Pediatric Dentistry
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• v.26 no.1
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• pp.1-13
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• 1999

To study the caries patterns in primary dentition, 719 preschool children, 4-6 years old, were examined for their caries activity(salivary reductase activity) and caries experience of individual teeth. Teeth groups were made by cluster analysis using dft indexes of individual teeth as criteria. The six major teeth groups in the order of dft index from high to low were (1) lower primary molars, (2) upper primary molars, (3) upper central incisor, (4) upper lateral incisor, (5) canines, and (6) lower incisors. There were significant differences in dft index between teeth groups except upper lateral incisor and canines. Upper and lower primary molars showed the highest correlation in dft index, and the next couples were upper central incisors and upper lateral incisors, upper lateral incisor and canines, upper central incisor and canines, upper lateral incisor and upper primary molars, and canines and upper primary molars in descending order. Upper first primary molar showed the greatest differences in dft index between caries activity levels.

• 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.

• Journal of the Institute of Electronics Engineers of Korea SD
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• v.39 no.9
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• pp.45-54
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• 2002

This paper proposes serial test data compression, a novel DFT scheme for embedded cores in SOC. To reduce test data amounts, share bit compression and fault undetectable fault pattern compression techniques was used. A Circuits using serial test data compression method are derived from a scan DFT method including a test-per-clock technique. For an experiment of the proposed compression method, full scan versions of ISCASS85 and ISCASS89 were used. ATALANTA has been used for ATPG and fault simulation. The amount of test data has been reduced by maximum 98% comparing with original data.

• Progress in Superconductivity
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• v.14 no.1
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• pp.11-16
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• 2012

Based on fully self-consistent dynamical mean field theory (DMFT) method, we investigate electronic structure and Fermi surface nesting property of LiFeAs and NaFeAs, focusing on the correlation effect of iron 3d orbital. For LiFeAs, good nesting property by density functional theory (DFT) method is much suppressed by DFT+DMFT method due to the orbital-dependent renormalization magnitude. NaFeAs shows a similar behavior, but a better nesting is obtained than LiFeAs from DFT+DMFT Fermi surfaces. Our result is consistent with the observed superconducting (spin density wave) ground state of LiFeAs (NaFeAs).

• Journal of the Korean Chemical Society
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• v.50 no.1
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• pp.89-93
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• 2006