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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

Density-based partitioning methods for ground-state molecular calculations.

Jonathan Nafziger¹, Adam Wasserman

¹Department of Physics and ‡Department of Chemistry, Purdue University , West Lafayette, Indiana 47907, United States.

The Journal of Physical Chemistry. A

|July 8, 2014

Summary

This summary is machine-generated.

Developing accurate fragment-based methods is crucial for complex electronic-structure calculations. Partition density-functional theory (PDFT) offers an efficient approach using fragment electron densities for system partitioning.

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Spatial Separation of Molecular Conformers and Clusters

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Published on: January 9, 2014

Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Modern electronic-structure methods face challenges with increasingly complex systems.
Efficient partitioning of large systems into smaller fragments is critical for accurate calculations.

Purpose of the Study:

To review and analyze recent formalisms for system partitioning using fragment electron densities.
To emphasize the development and application of partition density-functional theory (PDFT).
To compare different density partitioning approaches on simple systems.

Main Methods:

Focus on fragment (ground-state) electron densities as primary variables.
Application of partition density-functional theory (PDFT) formalisms.
Benchmark PDFT calculations on homonuclear diatomic molecules.

Main Results:

Analysis of partition potentials and their singularities at nuclei.
Establishment of connections between charge transfer and electronegativity equalization.
Testing of methods for handling fractional fragment charges and spins.

Conclusions:

PDFT provides a robust framework for fragment-based electronic-structure calculations.
The study outlines strategies to address delocalization and static-correlation errors.
Accurate and efficient system partitioning is essential for advancing computational chemistry.