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Updated: Sep 10, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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多帯域緊密結合シミュレーションに合わせた測定スキームに基づいた変数量子エイゲンソルバー

Dongkeun Lee1, Hoon Ryu2

  • 1Center for Quantum Information R&D, Korea Institute of Science and Technology Information, Daejeon 34141, Republic of Korea.

Journal of chemical theory and computation
|August 26, 2025
PubMed
まとめ

緊密な結合理論を用いた原子的シミュレーションのための費用対効果の高い変数量子エイゲンソルバー (VQE) スキームを開発しました. この方法は,既存の技術と比較して,電子構造計算の計算効率を改善します.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids08:04

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UV–Vis Spectroscopy: Molecular Electronic Transitions01:16

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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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