• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2233-2236
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• 2011

We evaluate quantum-mechanical velocity autocorrelation functions from classical molecular dynamics simulations using quantum correction approaches. We apply recently developed approaches to supercritical argon and liquid neon. The results show that the methods provide a solution more efficient than previous methods to investigate quantum-mechanical dynamic behavior in condensed phases. Our numerical results are found to be in excellent agreement with the previous quantum-mechanical results.

• Journal of Radiation Protection and Research
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• v.26 no.3
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• pp.133-137
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• 2001

Spatial and time distributions of x-rays and neutrons from Hokkaido University 45 MeV electron linac facility were measured and compared with the calculation. In the calculation, x-rays in a Pb-target were evaluated using the EGS-code. The x-rays and the neutrons from the target to the facility building boundary and skyshine process outside the facility building were simulated with the EGS and the MCNP respectively.

• Rapid Communication in Photoscience
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• v.5 no.1
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• pp.8-10
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• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.228-238
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• 1991

Generalized multichannel quantum defect theory [C. H. Greene et al. Phys. Rev., A26, 2441 (1982)] is implemented to the vibrational predissociation of triatomic van der Waals molecules. As this is the first one of such an application, the dependences of the quantum defect parameters on energy and radius are examined carefully. Calculation shows that, in the physically important region, quantum defect parameters remain smoothly varying functions of energy for this system as in atomic applications, thus allowing us very coarse energy mesh calculations for the photodissociation spectra. The choice of adiabatic or diabatic potentials as reference potentials for the calculation of quantum defect parameters as done by Mies and Julienne [J. Chem. Phys., 80, 2526 (1984)] can not be used for this system. Physically motivated reference potentials that may be generally applicable to all kinds of systems are utilized instead. In principle, implementation can be done to any other predissociation processes with the same method.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.957-968
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• 1995

Generalized Multichannel Quantum Defect theory (MQDT) was implemented to the vibrational predissociation of triatomic van der Waals molecules in the previous paper [Bull. Korean Chem. Soc, 12, 228 (1991)]. Implementation was limited to the calculation of the scattering matrix. It is now extended to the calculation of the predissociation spectra and the final rotational distribution of the photofragment. The comparison of the results with those obtained by other methods, such as Golden-rule type calculation, infinite order sudden approximation (IOS), and close-coupling method, shows that the implementation is successful despite the fact that transition dipole moments show more energy dependence than other quantum defect parameters. Examination of the short-range channel basis functions shows that they resemble angle-like functions and provide the validity of the IOS approximation. Besides the validity of the latter, only a few angles are found to play the major role in photodissociation. In addition to the implementation of MQDT, more progress in MQDT itself is made and reported here.

• Advances in nano research
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• v.2 no.3
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• pp.157-172
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• 2014

The three-dimensional Nano-Electronic Modeling toolkit (NEMO 3-D) is an open source software package that allows the atomistic calculation of single-particle electronic states and optical response of various semiconductor structures including bulk materials, quantum dots, impurities, quantum wires, quantum wells and nanocrystals containing millions of atoms. This paper, first, describes a software module introduced in the NEMO 3-D toolkit for the calculation of electronic bandstructure and interband optical transitions in nanowires having wurtzite crystal symmetry. The energetics (Hamiltonian) of the quantum system under study is described via the tight-binding (TB) formalism (including $sp^3$, $sp^3s^*$ and $sp^3d^5s^*$ models as appropriate). Emphasis has been given in the treatment of surface atoms that, if left unpassivated, can lead to the creation of energy states within the bandgap of the sample. Furthermore, the developed software has been validated via the calculation of: a) modulation of the energy bandgap and the effective masses in [0001] oriented wurtzite nanowires as compared to the experimentally reported values in bulk structures, and b) the localization of wavefunctions and the optical anisotropy in GaN/AlN disk-in-wire nanowires.

• Applied Science and Convergence Technology
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• v.24 no.6
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• pp.257-261
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• 2015

We report on GaAs/AlGaAs quantum well infrared photodetectors (QWIPs) that can cover the spectral range of $3.6-25{\mu}m$. One advantage of the GaAs QWIPs is the wavelength tenability as a function of their structural parameters. We have performed a systematic calculation on the detection wavelength of a typical $GaAs/Al_xGa_{1-x}As$ multi-quantum-well photodetector, with the aluminum mole fraction (x) of $Al_xGa_{1-x}As$ barrier in the range of 0.15-0.43 and the quantum-well width range from 30 to 60 $60{\AA}$. Design and fabrication of a QWIP based on $GaAs/Al_{0.23}Ga_{0.77}As$ structure with $37{\AA}$-thick well width has been carried out. The calculated operation wavelength of the QWIP is in a good agreement with the experimental data taken by photo response and activation energy calculation from thermal quenching of integrated photoluminescence.

• Nuclear Engineering and Technology
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• v.55 no.6
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• pp.2230-2245
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• 2023

KANT (KAIST Advanced Nuclear Tachygraphy) is a PWR core simulator recently developed at Korea Advance Institute of Science and Technology, which solves three-dimensional steady-state and transient multigroup neutron diffusion equations under Cartesian geometries alongside the incorporation of thermal-hydraulics feedback effect for multi-physics calculation. It utilizes the standard Nodal Expansion Method (NEM) accelerated with various Coarse Mesh Finite Difference (CMFD) methods for neutronics calculation. For thermal-hydraulics (TH) calculation, a single-phase flow model and a one-dimensional cylindrical fuel rod heat conduction model are employed. The time-dependent neutronics and TH calculations are numerically solved through an implicit Euler scheme, where a detailed coupling strategy is presented in this paper alongside a description of nodal equivalence, macroscopic depletion, and pin power reconstruction. For validation of the steady, transient, and depletion calculation with pin power reconstruction capacity of KANT, solutions for various benchmark problems are presented. The IAEA 3-D PWR and 4-group KOEBERG problems were considered for the steady-state reactor benchmark problem. For transient calculations, LMW (Lagenbuch, Maurer and Werner) LWR and NEACRP 3-D PWR benchmarks were solved, where the latter problem includes thermal-hydraulics feedback. For macroscopic depletion with pin power reconstruction, a small PWR problem modified with KAIST benchmark model was solved. For validation of the multi-physics analysis capability of KANT concerning large-sized PWRs, the BEAVRS Cycle1 benchmark has been considered. It was found that KANT solutions are accurate and consistent compared to other published works.

• Electronics and Telecommunications Trends
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• v.33 no.1
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• pp.20-33
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• 2018

The calculation speed of quantum computing is expected to outperform that of existing supercomputers with regard to certain problems such as secure computing, optimization problems, searching, and quantum chemistry. Many companies such as Google and IBM have been trying to make 50 superconducting qubits, which is expected to demonstrate quantum supremacy and those quantum computers are more advantageous in computing power than classical computers. However, quantum computers are expected to be applicable to solving real-world problems with superior computing power. This will require large scale quantum computing with many more qubits than the current 50 qubits available. To realize this, first, quantum error correction codes are required to be capable of computing within a sufficient amount of time with tolerable accuracy. Next, a compiler is required for the qubits encoded by quantum error correction codes to perform quantum operations. A large-scale quantum computer is therefore predicted to be composed of three essential components: a programming environment, layout mapping of qubits, and quantum processors. These components analyze how many numbers of qubits are needed, how accurate the qubit operations are, and where they are placed and operated. In this paper, recent progress on large-scale quantum computing and the relation of their components will be introduced.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 2021.05a
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• pp.611-613
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• 2021

Recently, research and development of quantum computers, which exceed the limits of classical computers, have been actively carried out in various fields. Quantum computers, which use quantum mechanics principles in a way different from the electrical signal processing of classical computers, have various quantum mechanical phenomena such as quantum superposition and quantum entanglement. It goes through a very complicated calculation process compared to the calculation of a classical computer for performing an operation using its characteristics. In order to utilize each element efficiently and accurately, it is necessary to visualize the data before driving the actual quantum computer and perform error verification, optimization, reliability, and verification. However, when visualizing all the data of various elements configured inside the quantum computer, it is difficult to intuitively grasp the necessary data, so it is necessary to visualize the data selectively. In this paper, we visualize the data of various elements that make up a quantum computer, and hierarchically visualize the internal circuit components of a quantum computer that are complicatedly configured so that the data can be observed and utilized intuitively.