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相关概念视频

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

56.6K
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.
56.6K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

48.1K
sp3d and sp3d 2 Hybridization
48.1K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

28.0K

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...
28.0K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

65.8K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
65.8K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

2.2K
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...
2.2K
Quantum Numbers02:43

Quantum Numbers

49.3K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
49.3K

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相关实验视频

Updated: Jan 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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基于哈密尔顿模拟的量子选择配置相互作用,用于用量子计算机进行大规模电子结构计算.

Kenji Sugisaki1,2,3,4, Shu Kanno1,5, Toshinari Itoko1,6

  • 1Quantum Computing Center, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama, Kanagawa 223-8522, Japan. ksugisaki@keio.jp.

Physical chemistry chemical physics : PCCP
|September 19, 2025
PubMed
概括
此摘要是机器生成的。

基于哈密尔顿模拟的QSCI (HSB-QSCI) 提供了一种新的量子化学方法. 它通过从量子状态中抽取斯莱特决定者的样本来有效计算分子能量,从而提高了对具有挑战性的系统的准确性.

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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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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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相关实验视频

Last Updated: Jan 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

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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:

  • 量子化学是一种量子化学.
  • 计算物理学的计算物理.
  • 量子计算应用程序 量子计算应用程序

背景情况:

  • 传统的量子选择配置交互 (QSCI) 依赖于准备高质量的波函数,用于准确的量子化学计算.
  • 这一准备步骤是一个瓶,特别是对于高度相关的系统.

研究的目的:

  • 引入一种新的基于哈密尔顿模拟的QSCI (HSB-QSCI) 方法.
  • 通过避免需要明确高质量的近似波函数准备来克服传统QSCI的局限性.

主要方法:

  • HSB-QSCI从近似波函数的实时演变中生成的量子状态中取样了斯莱特决定因素.
  • 对,-1,4-丁和-1,2,3,4,5-进行了数值模拟.
  • 硬件演示是在IBM量子处理器上进行的,用于高达36个量子比特的卡宾分子.

主要成果:

  • HSB-QSCI成功计算了简单和高度相关的系统的能量.
  • 该方法捕获了超过99.18%的相关能量,仅使用36量子比特系统中~1%的斯莱特决定因素.
  • 已证明适用于需要大量量子资源的分子.

结论:

  • HSB-QSCI是当前量子计算机上的量子化学计算的强大而高效的方法.
  • 该方法通过高效地选择相关的电子配置,显著降低了计算负担.
  • 在化学领域,HSB-QSCI显示出对推进量子计算应用的前景.