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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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Van der Waals Equation01:10

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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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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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:
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Equilibrium Conditions for a Particle01:23

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When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
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Overview of Molecular Orbital Theory
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变量量子自溶解器用于具有非玻色调整的封闭外分子.

Kyungmin Kim1, Sumin Lim2, Kyujin Shin3

  • 1Department of Chemistry, KAIST, Daejeon, 34141, Republic of Korea. ymrhee@kaist.ac.kr.

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概括

这项研究引入了一种新的量子化学方法,使用更少的量子比特进行准确的基本状态能量计算. 这种方法增强了对噪音较大的量子设备的变量量子自溶解器 (VQE) 模拟.

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科学领域:

  • 量子计算是一种量子计算.
  • 计算化学计算化学
  • 量子模拟的量子模拟

背景情况:

  • 噪音中等尺度量子 (NISQ) 设备对实现量子优势提出了挑战.
  • 保持量子比特连贯性和降低算法复杂性对于量子模拟至关重要.
  • 变量量子Eigensolver (VQE) 是NISQ硬件上的量子化学的一个有前途的算法.

研究的目的:

  • 调查VQE用于分析基本状态能量的减少量子比特映射策略.
  • 在电子相关性模型中开发非玻色子激发的校正方案.
  • 评估分子基态能量的拟议方法的准确性.

主要方法:

  • 将一个空间轨道的映射缩小到一个单一的量子位.
  • 将保利运算符映射到单个电子对的创建/消灭.
  • 引入使用玻色子项几何平均值的非玻色子激发的校正方案.
  • 在VQE算法中使用修正后的模型.

主要成果:

  • 对H2O,N2和Li2O的精确基态能量是使用显著较少的量子比特 (分别为6,8和12) 获得的.
  • 量子门深度与量子比特计数进行二次缩放.
  • 与传统的VQE相比,年长度为零的近似方法使量子位需求减少了一半.
  • 非玻色子校正方法为测试系统实现了可靠的量子化学模拟.

结论:

  • 拟议的VQE方法具有减少映射和非玻色子校正,可以在NISQ计算机上进行高效和准确的量子模拟.
  • 这种方法显著降低了量子比特的要求和量子化学的计算复杂性.
  • 这些发现为计算化学中的实际量子优势铺平了道路.