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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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Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

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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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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

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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...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Updated: Jan 8, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
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Electrodinámica cuántica acoplada en racimo a escala: Implementación de alto rendimiento para sistemas complejos

Nicholas P Bauman1, Himadri Pathak2, Marcus D Liebenthal1

  • 1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Journal of chemical theory and computation
|December 15, 2025
PubMed
Resumen
Este resumen es generado por máquina.

Desarrollamos un método de electrodinámica cuántica acoplada en racimo (QED-CC) habilitado para GPU para simular reacciones químicas complejas. Este nuevo método, QED-CCSD, permite predicciones precisas de química modificada por cavidad en sistemas más grandes.

Palabras clave:
electrodinámica cuánticaacoplada en racimoquímica cuánticacomputación de alto rendimientoGPUsimulación químicaquímica modificada por cavidadExaChemTAMM

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Área de la Ciencia:

  • Química cuántica
  • Física computacional
  • Dinámica de reacciones químicas

Sus antecedentes:

  • La teoría de racimos acoplados (CC) simula con precisión los sistemas cuánticos.
  • La electrodinámica cuántica (QED) extiende la teoría CC para modelar las interacciones electrón-fotón, permitiendo la química modificada por cavidad.
  • La simulación de sistemas más grandes con QED-CC es computacionalmente costosa y carece de infraestructura escalable.

Objetivo del estudio:

  • Presentar una implementación de código abierto, habilitada para GPU y de alto rendimiento de QED-CC con excitaciones simples y dobles (QED-CCSD).
  • Integrar QED-CCSD en el paquete de software de química cuántica ExaChem utilizando la infraestructura TAMM.
  • Demostrar la capacidad de simular sistemas más grandes y analizar el impacto de los grados de libertad fotónicos en las propiedades del estado fundamental.

Principales métodos:

  • Desarrollo de una implementación QED-CCSD habilitada para GPU.
  • Utilización del Álgebra Tensorial para Métodos de Muchos Cuerpos (TAMM) para un rendimiento escalable en plataformas de supercomputación heterogéneas.
  • Realización de puntos de referencia numéricos para validar la implementación y evaluar la escalabilidad.

Principales resultados:

  • Implementación y validación exitosa de un método QED-CCSD acelerado por GPU dentro de ExaChem.
  • Demostración de la capacidad de simular sistemas cuánticos más grandes que los posibles anteriormente con métodos QED-CC.
  • Exhibición de cómo la incorporación de grados de libertad fotónicos influye en las propiedades del estado fundamental de los sistemas simulados.

Conclusiones:

  • La implementación QED-CCSD desarrollada proporciona un enfoque escalable y eficiente para simular química modificada por cavidad.
  • ExaChem, impulsado por TAMM, ofrece una plataforma robusta para cálculos de electrodinámica cuántica acoplada en racimo de alto rendimiento.
  • Este avance facilita predicciones precisas de reacciones químicas influenciadas por interacciones luz-materia en sistemas más grandes y complejos.