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Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole

Martin Becker¹, Marek Sierka¹

¹Otto-Schott-Institut für Materialforschung, Friedrich-Schiller-Universität Jena, Löbdergraben 32, Jena, D-07743, Germany.

Journal of Computational Chemistry

|July 20, 2019

Summary

This study introduces an efficient analytical stress tensor calculation for periodic systems in Kohn-Sham density functional theory. This advancement aids in optimizing lattice vectors for materials science research.

Keywords:

Gaussian basis sets ab initio calculations continuous fast multipole method density fitting density functional theory

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Area of Science:

Computational Chemistry
Materials Science
Quantum Mechanics

Background:

Accurate calculation of stress tensor is crucial for optimizing crystal structures.
Existing methods for periodic systems can be computationally intensive.

Purpose of the Study:

To implement a full analytical stress tensor calculation for periodic systems within Kohn-Sham density functional theory.
To enable efficient optimization of lattice vectors for materials design.

Main Methods:

Extension of analytical energy gradient implementation.
Combination of density fitting approximation and continuous fast multipole method for Coulomb contribution.
Extension of hierarchical numerical integration for exchange-correlation stress tensor.

Main Results:

Demonstrated computational efficiency and favorable scaling of the stress tensor implementation.
Showcased that the computational effort for stress tensor is at most 2.5 times that of Kohn-Sham matrix formation.

Conclusions:

The developed analytical stress tensor is a valuable tool for computational materials science.
The implementation offers efficient and scalable calculations for periodic systems.