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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Molecular Orbital Theory I02:35

Molecular Orbital Theory I

46.7K
Overview of Molecular Orbital Theory
46.7K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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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MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

13.4K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
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Network Covalent Solids02:18

Network Covalent Solids

16.0K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
16.0K
First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

7.9K
Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
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Updated: Jan 12, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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第一个原则是基于密度矩阵形式主义的固体开放量子动力学.

Jacopo Simoni1, Gabriele Riva1, Yuan Ping1,2,3

  • 1Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.

The Journal of chemical physics
|November 6, 2025
PubMed
概括
此摘要是机器生成的。

本研究提出了一种第一原则的方法来模拟与环境相互作用的量子多体系统. 它准确地模拟了电子环境相互作用和相关性,用于材料科学应用.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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相关实验视频

Last Updated: Jan 12, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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科学领域:

  • 凝聚物质物理学 凝聚物质物理学
  • 量子信息科学 量子信息科学
  • 材料科学 材料科学 材料科学

背景情况:

  • 描述物质脱离平衡对于诸如自旋电子学和量子技术等领域至关重要.
  • 量子系统的动态被环境合改变,导致放松和脱凝.
  • 准确的建模需要考虑超出平均场近似的电子-电子相关性.

研究的目的:

  • 在非平衡条件下开发一种第一原则的方法来模拟量子多体系统.
  • 统一处理电子与环境相互作用和电子与电子相关的方法.
  • 提供适用于半导体自旋电子,非线性光学和量子信息科学的框架.

主要方法:

  • 利用电子密度矩阵的演变来描述系统动态.
  • 将环境影响分为连贯的 (如电磁场) 和不连贯的 (如振动) 贡献.
  • 使用不平衡的格林函数和电子-电子相互作用的通用卡达诺夫-贝姆替代品.

主要成果:

  • 为电子-环境和电子-电子相互作用建立了统一的第一原则方法.
  • 该方法捕捉了连贯和不连贯的环境影响.
  • 导出的非马科夫方程在马科夫极限中简化为林布拉德量子主方程.

结论:

  • 开发的方法为研究非平衡量子多体动力学提供了一个强大的框架.
  • 它使复杂材料的精确理论描述能够与先进技术相关.
  • 这种方法弥合了基本量子力学和实际材料应用之间的差距.