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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Interpolation Methods for Molecular Potential Energy Surface Construction.

Hyuk-Yong Kwon¹, Zachary Morrow², C T Kelley²

¹Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, United States.

The Journal of Physical Chemistry. A

|November 3, 2021

Summary

Potential energy surfaces (PES) map chemical reactions. This review explores cost-efficient interpolative methods for constructing accurate PES, crucial for understanding chemical properties and reactivity.

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

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Published on: May 27, 2020

Area of Science:

Computational Chemistry
Theoretical Chemistry
Chemical Physics

Background:

Potential energy surfaces (PES) are fundamental in chemistry, relating a system's energy to its geometry.
Accurate PES construction using high-level theory is computationally expensive, especially for larger systems.
Cost-efficient methods are needed to overcome computational challenges in PES generation.

Purpose of the Study:

To provide a concise overview of interpolative methods for constructing potential energy surfaces.
To highlight various mathematical approaches for efficient PES generation.
To discuss automated PES construction techniques.

Main Methods:

Global polynomial interpolation
Trigonometric interpolation
Modified Shepard interpolation
Interpolative moving least-squares

Main Results:

Interpolative methods offer cost-efficient alternatives for PES construction.
These methods enable the generation of accurate PESs despite computational limitations.
Automated construction methods streamline the PES generation process.

Conclusions:

Interpolative techniques are vital for overcoming computational barriers in PES construction.
Efficient PES generation is key to advancing the understanding of chemical properties and reactivity.
The reviewed methods facilitate more accessible and accurate computational chemistry studies.