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Updated: Apr 21, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.
D Ernsting1, D Billington, T D Haynes
1H.H. Wills Physics Laboratory, University of Bristol, Tyndall Avenue, Bristol, BS8 1TL, UK.
This study introduces a new computational method to accurately calculate electron momentum densities and Compton profiles. The technique is validated across diverse materials, showing excellent agreement with experimental data.
Area of Science:
- Condensed matter physics
- Computational materials science
- Quantum chemistry
Background:
- Accurate computation of electron momentum densities and Compton profiles is crucial for understanding material properties.
- Existing methods may face limitations in efficiency or accuracy for complex crystal structures.
Purpose of the Study:
- To present a novel and accurate computational method for electron momentum densities and Compton profiles.
- To validate the method's performance across a range of materials with varying crystal structures.
Main Methods:
- Utilizes ab initio calculations.
- Divides reciprocal space into optimally-shaped tetrahedra for interpolation.
- Employs the linear tetrahedron method for calculating momentum densities and projections like Compton profiles.
Main Results:
- The method demonstrates high accuracy in computing electron momentum densities.
- Compton profiles calculated by the method show excellent agreement with experimental data.
- Validation performed on diverse materials including Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8.
Conclusions:
- The presented method provides a reliable approach for calculating electron momentum densities and Compton profiles.
- The technique is effective for a wide variety of crystal structures.
- This work offers a valuable tool for materials research and condensed matter physics.
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