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Related Concept Videos

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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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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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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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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Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems.

Nicholas P Bauman1, Himadri Pathak2, Marcus D Liebenthal1

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

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|December 15, 2025
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Summary
This summary is machine-generated.

We developed a GPU-enabled quantum electrodynamics coupled-cluster method (QED-CC) for simulating complex chemical reactions. This new method, QED-CCSD, enables accurate predictions of cavity-modified chemistry in larger systems.

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Chemical reaction dynamics

Background:

  • Coupled-cluster (CC) theory accurately simulates quantum systems.
  • Quantum electrodynamics (QED) extends CC theory to model electron-photon interactions, enabling cavity-modified chemistry.
  • Simulating larger systems with QED-CC is computationally expensive and lacks scalable infrastructure.

Purpose of the Study:

  • To present a GPU-enabled, high-performance, open-source implementation of QED-CC with single and double excitations (QED-CCSD).
  • To integrate QED-CCSD into the ExaChem quantum chemistry software package using the TAMM infrastructure.
  • To demonstrate the capability of simulating larger systems and analyzing the impact of photonic degrees-of-freedom on ground-state properties.

Main Methods:

  • Developed a GPU-enabled QED-CCSD implementation.
  • Utilized the Tensor Algebra for Many-body Methods (TAMM) for scalable performance on heterogeneous supercomputing platforms.
  • Performed numerical benchmarks to validate the implementation and assess scalability.

Main Results:

  • Successfully implemented and validated a GPU-accelerated QED-CCSD method within ExaChem.
  • Demonstrated the ability to simulate larger quantum systems than previously possible with QED-CC methods.
  • Showcased how incorporating photonic degrees-of-freedom influences the ground-state properties of simulated systems.

Conclusions:

  • The developed QED-CCSD implementation provides a scalable and efficient approach for simulating cavity-modified chemistry.
  • ExaChem, powered by TAMM, offers a robust platform for high-performance quantum electrodynamics coupled-cluster calculations.
  • This advancement facilitates accurate predictions of chemical reactions influenced by light-matter interactions in larger, more complex systems.