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Updated: Apr 21, 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

Periodic subsystem density-functional theory.

Alessandro Genova¹, Davide Ceresoli¹, Michele Pavanello¹

¹Department of Chemistry, Rutgers University, Newark, New Jersey 07102, USA.

The Journal of Chemical Physics

|November 10, 2014

Summary

This summary is machine-generated.

Periodic Frozen Density Embedding (FDE) extends subsystem Density Functional Theory (DFT) to periodic systems. This method accurately models molecular interactions with surfaces when density overlap is minimal, enabling new computational chemistry applications.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Subsystem Density Functional Theory (DFT) with Frozen Density Embedding (FDE) reduces computational cost for molecular systems.
Current FDE methods are limited to molecular systems, excluding periodic materials like metals and semiconductors.

Purpose of the Study:

To extend FDE to handle both molecular and periodic subsystems.
To develop a theoretical framework and computational code for periodic FDE.
To assess the accuracy of periodic FDE for molecular systems interacting with periodic surfaces.

Main Methods:

Developed a theoretical framework for periodic subsystem DFT.
Implemented the periodic FDE method into a parallel computer code.
Performed pilot calculations on molecular systems interacting with metallic surfaces.

Main Results:

Periodic FDE successfully reproduced electron densities and interaction energies for weakly interacting molecular systems on metallic surfaces.
The method showed limitations when significant density overlap occurred between subsystems.
Results were in semiquantitative agreement with Kohn-Sham DFT for low inter-subsystem density overlap.

Conclusions:

Periodic FDE is a viable approach for studying molecular systems interacting with periodic environments.
Accuracy is dependent on the degree of density overlap between subsystems.
Advancements in kinetic energy density functionals beyond GGA are needed for improved accuracy in molecular adsorption studies.