• Rapid Communication in Photoscience
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• 제5권1호
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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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• 제32권7호
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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 information and communication convergence engineering
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• 제20권4호
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• pp.242-249
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• 2022

Classical cryptography with complex computations has recently been utilized in the latest computing systems to create secret keys. However, systems can be breached by fast-measuring methods of the secret key; this approach does not offer adequate protection when depending on the computational complexity alone. The laws of physics for communication purposes are used in quantum computing, enabling new computing concepts to be introduced, particularly in cryptography and key distribution. This paper proposes a quantum computing lattice (CQL) mechanism that applies the BB84 protocol to generate a quantum key. The generated key and a one-time pad encryption method are used to encrypt the message. Then Babai's algorithm is applied to the ciphertext to find the closet vector problem within the lattice. As a result, quantum computing concepts are used with classical encryption methods to find the closet vector problem in a lattice, providing strength encryption to generate the key. The proposed approach is demonstrated a high calculation speed when using quantum computing.

• 한국정보통신학회:학술대회논문집
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• 한국정보통신학회 2021년도 춘계학술대회
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• pp.611-613
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• 2021

최근, 고전컴퓨터(Classic Computer)의 한계를 뛰어넘는 양자컴퓨터(Quantum Computer)에 대한 연구개발이 다양한 분야에서 활발하게 이루어지고 있다. 고전컴퓨터의 전기적인 신호처리와는 다르게 양자역학적인 원리를 사용한 양자컴퓨터는 양자 중첩(Quantum Superposition), 양자 얽힘(Quantum Entanglement)과 같은 다양한 양자역학의 현상/특성을 활용하여 연산을 수행하기 때문에 고전컴퓨터의 연산에 비해 아주 복잡한 연산과정을 거치게 된다. 또한, 큐비트의 종류, 배치, 연결성 등 실제 양자컴퓨터를 구동시키기 위해 구성되는 많은 요소들에 의한 각각의 영향이 양자컴퓨터의 연산 결과와 연산 과정에서 많은 영향을 끼치기 때문에 각각의 요소를 효율적이고 정확하게 활용하기 위해 실제 양자컴퓨터의 구동 이전에 데이터를 시각화하여 오류검증/최적화/신뢰성검증을 할 필요가 있다. 하지만 양자컴퓨터 내부에 구성된 다양한 요소들의 데이터를 전부 시각화 할 경우 직관적으로 원하는 데이터를 파악하는 것이 어렵기 때문에 선별적으로 데이터를 시각화 할 필요가 있다. 본 논문에서는 양자컴퓨터를 구성하는 다양한 요소들의 데이터를 시각화 하여 직관적으로 데이터를 관측하고 활용할 수 있도록 복잡하게 구성되는 양자컴퓨터 내부 회로 구성요소들을 계층적으로 시각화 하는 방법을 제안한다.

• 전자통신동향분석
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• 제33권1호
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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.

• 전기전자학회논문지
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• 제21권3호
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• pp.309-319
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• 2017

The research investigates the inhibition of fatty acid biosynthesis of the human Acetyl-CoA Carboxylase enzyme by the aromatic-structure inhibitors (also known as ligands) containing variables of substituents, contributing an important role in the treatment of fatty-acid metabolic syndrome expressed by the group of cardiovascular risk factors increasing the incidence of coronary heart disease and type-2 diabetes. The effective interoperability between ligand and enzyme is characterized by a 50% concentration of enzyme inhibitor ($IC_{50}$) which was determined by experiment, and the factor of geometry structure of the ligands which are modeled by quantum mechanical methods using HyperChem 8.0.10 and Gaussian 09W softwares, combining with the calculation of quantum chemical and chemico-physical structural parameters using HyperChem 8.0.10 and Padel Descriptor 2.21 softwares. The result data are processed with the combination of classical statistical methods and modern bioinformatics methods using the statistical softwares of Department of Pharmaceutical Technology - Jadavpur University - India and R v3.3.1 software in order to accomplish a model of the quantitative structure - activity relationship between aromatic-structure ligands inhibiting fatty acid biosynthesis of the human Acetyl-CoA Carboxylase.

• 한국정보통신학회논문지
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• 제25권8호
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• pp.1060-1066
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• 2021

최근, 양자컴퓨터를 활용하기 위한 연구개발이 다양한 분야에서 활발하게 이루어지고 있다. 양자컴퓨터는 양자 얽힘, 양자중첩과 같은 다양한 양자역학의 현상과 특성을 활용하여 연산을 수행하기 때문에 기존 컴퓨팅 환경에 비해 아주 복잡한 연산과정을 거치게 된다. 이러한 양자컴퓨터를 구동하기 위해서는 연산에 활용되는 양자게이트의 구성뿐만 아니라 큐비트의 종류, 배치, 연결성 등 물리적인 양자컴퓨터의 요소를 반영한 알고리즘이 구성되어야 한다. 따라서 양자컴퓨터 구성요소들의 상호간 영향을 포함한 구성 정보를 직관적으로 파악할 수 있는 회로 시각화가 필요하다. 본 논문에서는 양자컴퓨터를 구성하는 양자칩 정보와 양자컴퓨팅 회로 데이터를 3D로 시각화하여 직관적으로 데이터를 관측하고 활용할 수 있도록 시각화 하여 직관적인 정보를 분석할 수 있는 방법을 제안한다.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.885-892
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• 2012

Energy transfer dynamics of excited vibrational energy of OH stretching bonds in liquid water is theoretically studied. With time-dependent vibrational Hamiltonian obtained from a mixed quantum/classical calculation, we construct a master equation describing the energy transfer dynamics. Survival probability predicted by the master equation is compared with numerically exact one and we found that incoherent picture of energy transfer is reasonably valid for long-time population dynamics. Within the incoherent picture, we assess the validity of independent pair approximation (IPA) often introduced in the theoretical models utilized in the analysis of experimental data. Our results support that the IPA is almost perfectly valid as applied for the vibrational energy transfer in liquid water. However, proper incorporation of radial and orientational correlations between two OH bonds is found to be critical for a theory to be quantitatively valid. Consequently, it is suggested that the Forster model should be generalized by including the effects of the pair correlations in order to be applied for vibrational energy transfer in liquid water.

• 대한전자공학회논문지
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• 제25권10호
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• pp.1202-1208
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• 1988

n-AIGaAs/GaAs 계면에서의 2 차원 전자가스(2DEG)의 밀도와 전자상태를 각각 고전역학적인 방법과 양자역학적인 방법으로 계산하였다. Spacer두께와 AIGaAs층의 도핑농도가 2DEG 밀도에 주는 영향과 온도와 GaAs층의 불순물 농도가 전자상태에 미치는 영향을 조사하였다.

• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.439-443
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• 2011

Using the projection operator technique, a reduced density matrix theory for linear absorption spectrum of energy transfer systems is developed for the theoretical absorption line shape of the systems with non-Condon transitions. As an application, we considered a model system of OH vibrations of water. In the present model calculation, the OH vibration modes are coupled to each other via intra-molecular coupling mechanism while their intermolecular couplings are turned off. The time-correlation functions appearing in the formulation are calculated from a mixed quantum/classical mechanics method. The present theory is successful in reproducing the exact absorption line shape. Also the present theory was improved from an existing approximate theory, time-averaged approximation approach.