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Ionization Energy03:12

Ionization Energy

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The amount of energy required to remove the most loosely bound electron from a gaseous atom in its ground state is called its first ionization energy (IE1). The first ionization energy for an element, X, is the energy required to form a cation with 1+ charge:
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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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First-principles self-interaction free GWΓ simulations for first ionization potentials and electron affinities.

Tamao Isago1, Yoshifumi Noguchi1, Kaoru Ohno2

  • 1Department of Applied Chemistry and Biochemical Engineering, Graduate School of Engineering, Shizuoka University, 3-5-1 Johoku, Hamamatsu, Shizuoka 432-8561, Japan.

The Journal of Chemical Physics
|April 8, 2026
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Summary
This summary is machine-generated.

This study presents self-interaction-free GWΓ simulations using a Hartree-Fock approximation (HFA) reference. The new method accurately predicts ionization potentials and electron affinities for molecules, improving computational accuracy.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Accurate prediction of molecular properties like ionization potentials (IPs) and electron affinities (EAs) is crucial in chemistry.
  • Traditional GWΓ simulations suffer from self-interaction errors, limiting their accuracy.
  • The local density approximation (LDA) reference in GWΓ calculations introduces significant self-interaction errors.

Purpose of the Study:

  • To develop and demonstrate self-interaction-free GWΓ simulations.
  • To improve the accuracy of calculating IPs and EAs for molecules.
  • To investigate the impact of using a Hartree-Fock approximation (HFA) as a reference instead of LDA.

Main Methods:

  • Implemented a one-shot GWΓ simulation framework with HFA as the reference.
  • Incorporated self-interaction corrections to the GW and GWΓ terms.
  • Applied the method to calculate IPs and EAs for 24 middle-sized molecules.

Main Results:

  • Achieved good agreement between simulated and experimental IPs and EAs.
  • Demonstrated significant improvements in computational accuracy compared to LDA: ~0.1 eV for IPs and 0.97 eV for EAs.
  • Showed that HFA reference reduces GW contributions by 15%-38% and Γ contributions by 65%-81% compared to LDA.

Conclusions:

  • The HFA-referenced GWΓ method effectively eliminates self-interaction errors, leading to accurate molecular property predictions.
  • Self-interaction corrections to the Γ term are essential for maintaining accuracy, even with an HFA reference.
  • This approach offers a more accurate and computationally efficient alternative for electronic structure calculations.