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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

46.7K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
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The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

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The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
50.7K
Quantum Numbers02:43

Quantum Numbers

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It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
24.5K
Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
36.1K
Dimensionless Groups in Fluid Mechanics01:15

Dimensionless Groups in Fluid Mechanics

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Dimensionless groups in fluid mechanics provide simplified ratios that help analyze fluid behavior without relying on specific units. The Reynolds number (Re), which represents the ratio of inertial to viscous forces, distinguishes between laminar and turbulent flows, making it essential in the design of pipelines and aerodynamic surfaces. The Froude number (Fr), the ratio of inertial to gravitational forces, is particularly useful in predicting wave formation and hydraulic jumps in...
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相关实验视频

Updated: Sep 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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量子化学密度矩阵在离散变量表示中的重规范化组.

Bing Gu1,2, Jiajun Ren3, Junzhe Zhang1

  • 1Department of Chemistry and Department of Physics, Westlake University, Hangzhou, Zhejiang 310030, China.

Journal of chemical theory and computation
|July 2, 2025
PubMed
概括

我们开发了一种新的计算方法,将密度矩阵重规范化组 (DMRG) 与混合离散变量表示 (DVR) /高斯基数组相结合,用于量子化学计算. 这种方法准确地模拟链,匹配高级计算结果.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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相关实验视频

Last Updated: Sep 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Generation and Coherent Control of Pulsed Quantum Frequency Combs
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科学领域:

  • 量子化学 是一个量子化学.
  • 计算物理 计算物理
  • 材料科学 材料科学 材料科学

背景情况:

  • 准确的量子力学模拟对于理解分子行为至关重要.
  • 传统方法在大型或复杂的系统中面临挑战.
  • 开发高效准确的计算技术是一个持续的需求.

研究的目的:

  • 介绍密度矩阵重规范化组 (DMRG) 算法的新型数值实现.
  • 为了提高计算效率,使用混合离散变量表示 (DVR) /高斯基数组.
  • 将这种方法应用于模拟链系统.

主要方法:

  • 使用DVR基础集沿着z轴对真实空间进行分离.
  • 横向平面的表示使用横向核心哈密尔顿的固态在高斯的基础上.
  • 精确使用本地DVR基础集计算动能运算子矩阵元素.
  • 在计算两电子排斥积分的减少.

主要成果:

  • 混合DMRG/DVR方法在选的库伦电位下成功应用于一维伪链.
  • 该方法在现实的链上进一步验证.
  • 获得的结果显示,准确度与完全配置交互 (FCI) 计算相当.

结论:

  • 混合DVR/高斯基基组为量子化学计算提供了高效和准确的方法.
  • 这种实现为研究分子系统中的电子结构提供了一个强大的工具.
  • 该方法证明了模拟更复杂的化学和物理系统的潜力.