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Related Concept Videos

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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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.
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Quantum Numbers02:43

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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.
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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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sp3d and sp3d 2 Hybridization
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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A Full Quantum Eigensolver for Quantum Chemistry Simulations.

Shijie Wei1,2, Hang Li2, GuiLu Long1,2,3,4

  • 1Beijing Academy of Quantum Information Sciences, Beijing 100193, China.

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|April 11, 2020
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Summary
This summary is machine-generated.

We introduce a Full Quantum Eigensolver (FQE) for quantum chemistry simulations. This method uses quantum gradient descent for faster, more accurate calculations of molecular ground energies and electronic structures on quantum computers.

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Area of Science:

  • Quantum Computing
  • Quantum Chemistry
  • Computational Physics

Background:

  • Quantum simulation is crucial for materials science, biochemistry, and condensed matter physics.
  • Current methods like Variational Quantum Eigensolver (VQE) rely on classical optimizers.
  • Accurate electronic structure calculations are vital for chemical and material design.

Purpose of the Study:

  • To propose a novel Full Quantum Eigensolver (FQE) algorithm.
  • To enable fully quantum computation of molecular ground energies and electronic structures.
  • To offer a faster and more efficient alternative to existing hybrid methods.

Main Methods:

  • Utilizing quantum gradient descent for iterative calculations.
  • Performing all computations on a quantum computer, eliminating classical optimizers.
  • Employing perturbation theory to simplify matrix element calculations for enhanced precision.

Main Results:

  • The FQE algorithm demonstrates faster convergence compared to VQE.
  • Achieved logarithmic complexity concerning system size and precision requirements.
  • Results satisfy the precision demands for practical chemistry applications.

Conclusions:

  • The Full Quantum Eigensolver is implementable on near-term quantum hardware.
  • FQE offers an efficient and powerful tool for quantum chemistry.
  • Advancements in quantum computing hardware will further enhance FQE capabilities.