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Fermi Level Dynamics01:12

Fermi Level Dynamics

341
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
341
Calculation of Self-inductance01:29

Calculation of Self-inductance

453
The self-inductance of a circuit, often simply called the inductance, is a purely geometric factor that depends only on the circuit component's structure. More specifically, it depends on the shape and size of the component that lets the flux pass through it, thus inducing an electric field that opposes any current passing through it.
Since the effect of the induced electric field and the back EMF generated depends on the rate of change of current and the self-inductance, the inductance...
453
Van der Waals Equation01:10

Van der Waals Equation

4.5K
The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
4.5K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

35.3K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
35.3K
Fermi Level01:18

Fermi Level

812
The Fermi-Dirac function is represented by an S-shaped curve indicating the probability of an energy state being occupied by an electron at a given temperature. The Fermi level is the energy level at which there is a fifty percent chance of finding an electron, and it is positioned between the lower-energy valence band and the higher-energy conduction band.
At absolute zero temperature, electrons fill all energy states up to the Fermi level, leaving upper states empty. As the temperature rises,...
812
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

4.7K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so...
4.7K

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Updated: Sep 11, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Simplification of the Fermi-Löwdin Self-Interaction Correction Method for Efficient Self-Interaction-Free Density

Selim Romero1, Yoh Yamamoto2, Tunna Baruah1,2

  • 1Computational Science Program, The University of Texas at El Paso, El Paso, TX, 79968.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|August 12, 2025
PubMed
Summary
This summary is machine-generated.

A new method, selected orbital self-interaction correction (SOSIC), simplifies Fermi-Löwdin orbital calculations by focusing on specific orbitals. This approach significantly speeds up computations while maintaining high accuracy for various molecular properties.

Keywords:
density functional calculationselectronic structuresquantum mechanicsself‐interaction correction

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • The Fermi-Löwdin orbital self-interaction-correction (FLOSIC) method utilizes symmetric orthogonalized Fermi orbitals for localized orbitals in one-electron schemes.
  • FLOSIC defines Fermi orbital descriptors (FODs) through energy minimization, a computationally intensive process.
  • Accurate calculation of electronic properties is crucial for understanding chemical behavior and designing new materials.

Purpose of the Study:

  • To simplify computationally demanding FLOSIC calculations by introducing a selected orbital self-interaction correction (SOSIC) approach.
  • To assess the efficiency and accuracy of the valence SOSIC (vSOSIC) scheme by comparing it with the established Perdew-Zunger SIC method.
  • To evaluate the performance of SIC-r2SCAN functional against SIC-SCAN and other methods.

Main Methods:

  • Implementation of the selected orbital self-interaction correction (SOSIC) method, focusing on valence orbitals (vSOSIC).
  • Comparison of vSOSIC results with Perdew-Zunger SIC for a range of molecular properties.
  • Calculation of vertical detachment energies for water cluster anions using vSOSIC-PBE and comparison with CCSD(T) benchmarks.
  • Assessment of SIC-r2SCAN functional performance against SIC-SCAN.

Main Results:

  • vSOSIC calculations show agreement within a few percent with Perdew-Zunger SIC for most properties.
  • vSOSIC-PBE demonstrates a mean absolute error of only 15 meV for vertical detachment energies of water cluster anions, rivaling CCSD(T) accuracy.
  • FOD optimization in vSOSIC is substantially smoother and faster compared to standard FLOSIC.
  • SIC-r2SCAN performs comparably to SIC-SCAN for most properties, but shows superior performance for atomization energies.

Conclusions:

  • The vSOSIC approach offers a computationally efficient and accurate alternative to traditional FLOSIC and other high-level methods.
  • vSOSIC-PBE is a promising, cost-effective method for calculating electronic properties, particularly for systems like water cluster anions.
  • SIC-r2SCAN presents an improved functional for atomization energy calculations within the SIC framework.