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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 Potentials01:26

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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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Van der Waals Interactions01:24

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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...
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Coulomb's Law and The Principle of Superposition01:15

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Coulomb's Law describes the force experienced by two point charges under each other's presence. But what if there are more than two charges? For example, if there is a third charge, does it experience a force that is a simple combination of the individual forces due to the first two charges? Can it be described mathematically?
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of...
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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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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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Related Experiment Video

Updated: Apr 9, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

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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
PubMed
Summary

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.