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相关概念视频

Graphing the Wave Function01:13

Graphing the Wave Function

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Consider the wave equation for a sinusoidal wave moving in the positive x-direction. The wave equation is a function of both position and time. From the wave equation, two different graphs can be plotted.
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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...
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Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

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The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
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Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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相关实验视频

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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密度函数近似的可复制性:如何报告新的函数.

Susi Lehtola1,2, Miguel A L Marques3

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概括

密度函数近似 (DFA) 的可重现性对于化学和材料科学至关重要. 本研究提出了一个框架,用于使用可靠的参考数据验证DFAs,以防止错误并确保准确的计算结果.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 量子力学就是量子力学.

背景情况:

  • 密度函数理论 (DFT) 是计算化学和材料科学的基石,经常开发新的密度函数近似 (DFAs).
  • 在软件包中实施新型的DFA受到缺乏可靠的参考数据进行验证的阻碍.
  • 这种缺陷导致了既定功能不一致的实现,导致不同软件包的总能量的变化.

研究的目的:

  • 为解决密度函数近似 (DFAs) 的可重现性这一关键问题.
  • 建立一个共同的框架来验证和测试DFAs,防止错误和不兼容性.
  • 确保计算化学和材料科学研究的准确性和可靠性.

主要方法:

  • 建议使用自由开源软件生成参考能量的方法.
  • 使用非自相一致的计算与表格化原子密度用于参考能源发电.
  • 在各种程序包中采用自我一致的计算来进行验证.

主要成果:

  • 在最近发表的DFAs中发现了许多功能形式不正确的问题.
  • 证明了广泛使用的函数 (例如,Perdew-Burke-Ernzerhof) 的非等效实现存在,从而导致不同的总能量.
  • 突出了汇聚数值参数的必要性,特别是正方形网格,以实现总能计算的高精度 (0.1 μEh).

结论:

  • 标准化验证框架对于可靠的DFA实施至关重要.
  • 为了达到小于μEh的精度,需要同等的DFA实现和可用的参考源代码.
  • 确保DFA的可复制性对于化学和材料科学的进步至关重要.