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The Quantum-Mechanical Model of an Atom02:45

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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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In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
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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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向扩展分子的量子中心模拟:以密度矩阵嵌入理论增强的基于样本的量子诊断.

Akhil Shajan1,2, Danil Kaliakin1, Abhishek Mitra1

  • 1Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States.

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科学领域:

  • 量子计算是一种量子计算.
  • 计算化学是一种计算化学.
  • 电子结构理论 电子结构理论

背景情况:

  • 计算分子基本状态属性对于化学和材料科学至关重要.
  • 量子嵌入方法提供了一种混合方法,将量子和经典计算结合起来进行高效的计算.
  • 密度矩阵嵌入理论 (DMET) 是一种强大的量子嵌入方法.

研究的目的:

  • 介绍第一个密度矩阵嵌入理论 (DMET) 模拟与基于样本的量子诊断 (SQD) 结合.
  • 使用新的DMET-SQD形式主义计算分子系统的基本状态属性.
  • 为了证明量子中心模拟对于精确的电子结构计算的潜力.

主要方法:

  • 实现量子嵌入的DMET-SQD形式主义.
  • 计算一个18原子环的基本状态能量的应用.
  • 使用量子硬件 (ibm_cleveland) 上的活性区域模拟,计算循环素适配体的相对能量.

主要成果:

  • 成功计算了18个原子环的基本状态能量.
  • 准确地确定循环素对应物的相对能量.
  • 对DMET-SQD结果与已建立的经典方法进行验证.
  • 展示了将大型量子模拟分解为更小,更易于管理的活跃区域模拟 (27和32量子位).

结论:

  • 在近期量子计算机上,DMET-SQD在解决更大的活跃区域方面取得了重大进展.
  • 这项工作展示了量子中心模拟对于大分子精确电子结构计算的潜力.
  • 最终的目标是将这些方法应用于像和蛋白质这样的复杂系统.