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Electron Orbital Model01:18

Electron Orbital Model

Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries
Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0, resulting in...

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

深層学習による電子構造計算

Zechen Tang1, Haoxiang Chen2, Yang Li1

  • 1State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics, Tsinghua University, Beijing, China.

Nature computational science
|December 22, 2025
PubMed
まとめ
この要約は機械生成です。

深層学習は、電子構造計算における精度と効率のトレードオフを克服しています。深層学習量子モンテカルロ法や深層学習密度汎関数理論などの新しい手法により、材料科学や化学におけるより複雑で大規模なシミュレーションが可能になります。

キーワード:
深層学習電子構造計算材料科学化学物理学量子モンテカルロ法密度汎関数理論

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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関連する実験動画

Last Updated: Jun 12, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
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科学分野:

  • 物理学、化学、材料科学

背景:

  • 第一原理電子構造計算は科学的発見にとって不可欠です。
  • その進歩は、精度と効率のジレンマによって制限されています。

研究 の 目的:

  • 電子構造計算における精度と効率の課題に対処する深層学習手法を強調すること。
  • これらの手法が量子力学シミュレーションの能力をどのように拡張するかを示すこと。

主な方法:

  • 正確な相関電子研究のための深層学習量子モンテカルロ法。
  • 大規模な材料シミュレーションのための効率的な深層学習密度汎関数理論。

主要な成果:

  • 深層学習は精度と効率のジレンマに対処するブレークスルーをもたらしました。
  • 新しい手法により、正確かつ効率的な電子構造計算が可能になります。

結論:

  • 深層学習は、第一原理計算の規模と複雑さを大幅に向上させます。
  • これらの進歩は、科学的発見における量子力学の影響を増幅させます。