Local response dispersion method in periodic systems: Implementation and assessment.

Area of Science:

• Computational chemistry
• Condensed matter physics
• Quantum chemistry

Background:

• Accurate modeling of van der Waals interactions is crucial for describing materials.
• Existing methods often struggle with computational cost or accuracy for periodic systems.
• Density Functional Theory (DFT) requires dispersion corrections for improved performance.

Purpose of the Study:

• To implement and assess the local response dispersion (LRD) method within a DFT program for periodic systems.
• To evaluate the performance of LRD combined with PBE and revPBE functionals.
• To validate the accuracy of the dispersion-corrected functionals for various material properties.

Main Methods:

• Implementation of real-space numerical integration for the LRD method.
• Utilizing plane-wave basis sets for electron distribution.
• Combining LRD with Perdew-Burke-Ernzerhof (PBE) and revised PBE (revPBE) functionals.
• Testing on simple substances, molecular crystals, and physical adsorption systems.

Main Results:

• Successful implementation of the LRD method for periodic electronic structure calculations.
• The revPBE+LRD functional demonstrated good agreement with experimental and/or high-level theoretical data.
• Accurate reproduction of energetics, crystal structures, and electron density distributions was achieved.
• The method proved effective for diverse systems including solids and adsorption.

Conclusions:

• The local response dispersion (LRD) method is a viable and accurate approach for incorporating van der Waals interactions in periodic DFT.
• The revPBE+LRD functional offers a robust and computationally efficient option for materials science applications.
• This implementation enhances the capability of electronic structure packages for studying complex materials and interactions.