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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

A numerical efficient way to minimize classical density functional theory.

Markus Edelmann¹, Roland Roth¹

¹Institut für Theoretische Physik, Universität Tübingen, D-72074 Tübingen, Germany.

The Journal of Chemical Physics

|February 22, 2016

Summary

This summary is machine-generated.

This study introduces a new, efficient algorithm for density functional theory calculations. The limited memory Broyden method speeds up grand potential minimization for complex fluid systems by about threefold.

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Area of Science:

Computational physics
Materials science
Chemical physics

Background:

Classical density functional theory (DFT) calculations in 3D are computationally intensive.
Picard iteration is a common but slow method for grand potential functional minimization.
Existing optimization strategies for DFT are insufficient for complex systems.

Purpose of the Study:

To develop a more efficient and simpler algorithm for minimizing the grand potential functional in DFT.
To address the computational demands of classical DFT in three spatial dimensions.
To improve the performance of optimization methods for inhomogeneous fluid systems.

Main Methods:

Implementation of a limited memory Broyden algorithm for DFT calculations.
Numerical minimization of the grand potential functional.
Application to inhomogeneous bulk fluid structures with competing interactions.

Main Results:

The limited memory Broyden algorithm demonstrates improved efficiency and ease of implementation.
The new method achieves a performance improvement of approximately a factor of three compared to traditional methods.
Successful application to complex fluid systems with competing interactions.

Conclusions:

The limited memory Broyden algorithm offers a significant advancement in accelerating DFT calculations.
This approach provides a practical solution for the computational challenges in 3D DFT.
The developed method is effective for simulating inhomogeneous fluid structures.