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Updated: Aug 2, 2025

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

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials.

Nir Goldman¹, Laurence E Fried¹, Rebecca K Lindsey²

¹Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA.

The Journal of Chemical Physics

|April 15, 2023

Summary

This study introduces the Chebyshev Interaction Model for Efficient Simulation (ChIMES) to rapidly develop accurate Density Functional Tight Binding (DFTB) models. These models enable computationally efficient quantum simulations for materials science and chemistry.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Mechanics

Background:

Semi-empirical quantum models like Density Functional Tight Binding (DFTB) offer scalability for simulations but lack systematic parameterization methods.
Developing accurate DFTB models often requires significant manual effort and expertise.

Purpose of the Study:

To present a novel approach using the Chebyshev Interaction Model for Efficient Simulation (ChIMES) for rapid DFTB model parameterization.
To demonstrate the transferability and accuracy of ChIMES-parameterized DFTB models across different material systems.

Main Methods:

Utilized the ChIMES framework to develop parameterized DFTB models, incorporating many-body interactions.
Applied the developed models to simulate silicon polymorphs and reviewed existing work on titanium hydride.
Created a general-purpose DFTB/ChIMES model for organic molecules and compounds.

Main Results:

ChIMES-parameterized DFTB models achieved accuracy comparable to underlying quantum methods but with significantly reduced computational cost.
The developed models demonstrated strong transferability across diverse chemical systems.
Achieved accuracy approaching hybrid functional and coupled cluster methods with orders of magnitude fewer parameters than neural network approaches.

Conclusions:

The DFTB/ChIMES approach provides a computationally efficient and accurate method for quantum simulations.
This methodology facilitates the study of materials under extreme thermodynamic conditions, aiding in the interpretation of experimental results.