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相关概念视频

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

359
A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

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The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
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Induced Electric Dipoles01:28

Induced Electric Dipoles

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A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
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Susceptibility, Permittivity and Dielectric Constant01:26

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When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.0K
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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Molecular Shape and Polarity03:37

Molecular Shape and Polarity

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Dipole Moment of a Molecule
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Updated: May 31, 2025

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具有可极化嵌入环境的自相一致量子线性响应.

Peter Reinholdt1, Erik Kjellgren1, Karl Michael Ziems2

  • 1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, Odense M DK-5230, Denmark.

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|January 23, 2025
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概括
此摘要是机器生成的。

本研究介绍了一种混合量子-经典方法,用于在近期量子计算机上计算分子激发能. 这种方法的准确性与古典方法相美,对噪声的抗性强,为量子化学的进步铺平了道路.

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科学领域:

  • 量子计算是一种量子计算.
  • 计算化学的计算化学
  • 量子信息科学 量子信息科学

背景情况:

  • 量子计算为复杂的问题解决提供了潜力,特别是在量子化学中.
  • 对古典计算机来说,计算分子性质和兴奋状态是计算密集的.

研究的目的:

  • 为近期量子设备使用混合量子-经典算法计算激发能.
  • 为了将量子线性响应 (qLR) 与可极化嵌入 (PE) 结合起来,进行精确的分子模拟.

主要方法:

  • 采用量子线性响应 (q-sc-LR) 的自相一致的操作员多元组与单元合集群 (UCC) 波函数.
  • 利用戴维森解决器来提高计算效率,避免了完全电子的赫西安构造.
  • 介绍了一种基于叠加状态的新技术,用于计算赫西亚向量积,增强噪声弹性.

主要成果:

  • PE-UCCSD模型的准确性与传统的PE-CCSD方法相提并论,用于水中的布他和-尼特罗安林等封闭系统.
  • 新的叠加状态方法比以前基于梯度的方法更适应硬件噪声.
  • 探索了硬件噪声的挑战,并提出了用于噪声量子计算的错误缓解技术.

结论:

  • 混合量子-经典方法,如PE-UCCSD,对于精确的激发能量计算是可行的.
  • 开发的方法显示了在当前和未来的量子硬件上推进量子化学模拟的前景.
  • 减轻错误对于从杂的量子计算机中获得可靠结果至关重要.