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Updated: Sep 13, 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

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and

Mahsa Nazemi-Ashani¹, Alberto Otero-de-la-Roza², Gino A DiLabio¹

¹Department of Chemistry, University of British Columbia, Kelowna, British Columbia V1 V 1 V7, Canada.

Journal of Chemical Theory and Computation

|July 31, 2025

Summary

This summary is machine-generated.

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This study introduces a new method to accurately predict molecular energies using atom-centered potentials (ACPs) with density-functional theory (DFT). This approach achieves high-level accuracy at a reduced computational cost, enabling detailed molecular studies.

Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate prediction of molecular energies is crucial for understanding chemical reactions and properties.
High-level quantum chemistry methods like coupled cluster with singles and doubles and perturbative triples (CCSD(T)) provide accurate energies but are computationally expensive.
Density-functional theory (DFT) offers a computationally efficient alternative but often lacks the accuracy of high-level methods for describing potential energy surfaces (PESs).

Purpose of the Study:

To develop a general and computationally efficient method for generating accurate potential energy surfaces (PESs) for molecules of arbitrary size.
To achieve energies with chemical accuracy comparable to complete basis set coupled cluster with singles and doubles and perturbative triples (CBS-CCSD(T)) level.
To enable the use of these accurate PESs in various chemical dynamics and spectroscopic studies.

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

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Last Updated: Sep 13, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Published on: October 12, 2019

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

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

Published on: April 12, 2019

Main Methods:

A Δ-DFT-type approach augmented with atom-centered potentials (ACPs) was developed.
Quasirandom (Sobol) sampling was used to select points on the PES for high-level reference data generation.
ACP fitting was performed using a minimal set of high-level wave function theory reference data points.

Main Results:

The ACP-augmented DFT method significantly reduced the root-mean-square error (RMSE) in energy predictions for HFCO and uracil.
For HFCO, RMSE decreased from 829.2 to 56.0 cm⁻¹ using only 272 reference data points.
For uracil, RMSE decreased from 82.6 to 9.9 cm⁻¹ using 404 reference data points.
The method demonstrated CCSD(T)-quality accuracy at DFT computational cost.

Conclusions:

The developed ACP-based protocol provides a computationally efficient route to accurate PES energy data.
This method enables wavenumber accuracy relative to CCSD(T) for molecules of any size.
The generated data are suitable for computational quantum dynamics, spectroscopic studies, and the development of analytical PES models and machine learning potentials.