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Updated: Jan 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for

Rabeet Singh¹, Bikash Patra¹, Abhilash Patra¹

¹School of Physical Sciences, National Institute of Science Education and Research, HBNI, Bhubaneswar 752050, India.

The Journal of Chemical Physics

|November 30, 2019

Summary

This summary is machine-generated.

This study accurately calculates two-dimensional ground state properties for two-electron systems. These precise correlation energies serve as benchmarks for evaluating density functional theory functionals.

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Area of Science:

Quantum Chemistry
Condensed Matter Physics
Computational Physics

Background:

Density Functional Theory (DFT) is crucial for electronic structure calculations.
Accurate correlation energy functionals are needed for reliable DFT predictions.
Two-dimensional (2D) systems present unique challenges for theoretical treatment.

Purpose of the Study:

To investigate the adiabatic-connection in 2D DFT.
To establish accurate reference values for 2D correlation energies.
To assess the performance of existing 2D correlation energy functionals.

Main Methods:

Utilized a recently developed, accurate wavefunction for two-electron systems.
Employed explicit semianalytic calculations.
Computed ground state wavefunctions, energies, and densities for scaled Coulomb interactions at fixed density.

Main Results:

Achieved accurate calculations of ground state properties for 2D two-electron systems.
Obtained precise reference correlation energies.
Provided a dataset for evaluating 2D correlation energy functionals.

Conclusions:

The developed wavefunction method provides accurate reference data for 2D systems.
The results offer a basis for improving correlation energy functionals in 2D DFT.
This work advances the understanding of the adiabatic-connection in lower dimensions.