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Updated: May 16, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method.

Vladimír Zobač¹, Mikael Kuisma², Ask Hjorth Larsen²

¹University of Vienna, Faculty of Physics, Boltzmanngasse 5, 1090 Vienna, Austria.

The Journal of Chemical Physics

|March 31, 2025

Summary

This summary is machine-generated.

Density functional theory using linear combination of atomic orbitals (LCAO) basis sets enables efficient Ehrenfest molecular dynamics (ED) simulations. This approach offers satisfactory accuracy at reduced computational cost for studying large atomic systems and ion irradiation processes.

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Area of Science:

Computational Chemistry
Materials Science
Quantum Mechanics

Background:

Density functional theory (DFT) is crucial for studying atomic systems.
Time-dependent dynamics in large systems are computationally demanding.
Existing Ehrenfest dynamics methods have limitations in computational efficiency.

Purpose of the Study:

To implement and evaluate the Ehrenfest molecular dynamics (ED) method using linear combination of atomic orbitals (LCAO) basis sets.
To compare the LCAO-based ED method with real-space grid representations.
To assess the applicability of LCAO-ED for large atomic systems and specific processes like ion irradiation.

Main Methods:

Implementation of the Tomfohr-Sankey approximate approach for LCAO-based Ehrenfest dynamics.
Utilizing the projector augmented-wave (PAW) code GPAW.
Application to both small molecules and large periodic systems.

Main Results:

The LCAO-ED method demonstrates satisfactory accuracy for modest atomic velocities.
Achieved significantly reduced computational cost compared to real-space grid methods.
Elucidated the limits, advantages, and disadvantages of the LCAO-ED approach.

Conclusions:

LCAO-based Ehrenfest dynamics provide an efficient and accurate method for large atomic systems.
The implemented method is particularly suitable for simulating ion irradiation processes requiring large vacuum cells.
This advancement lowers the computational barrier for complex time-dependent dynamics simulations.