KSSOLV Toolbox: A MATLAB Graphical User Interface for Plane-Wave Density Functional Theory Calculations

Area of Science:

• Computational Materials Science
• Quantum Chemistry
• Solid-State Physics

Background:

• Plane-wave Kohn-Sham density functional theory (DFT) is crucial for materials simulations.
• Existing workflows can be complex, hindering accessibility and reproducibility.
• A unified, graphical environment is needed to simplify DFT calculations.

Purpose of the Study:

• Introduce the KSSOLV Toolbox, a MATLAB-based graphical environment for plane-wave DFT.
• Simplify the setup, execution, and analysis of DFT calculations.
• Enhance reproducibility and project management through integrated workflow organization.

Main Methods:

• Developed a graphical and workflow-oriented MATLAB environment (KSSOLV Toolbox) built upon the KSSOLV package.
• Integrated structure import, symmetry analysis, SCF/non-SCF calculations, postprocessing, and visualization.
• Organized calculation settings, workflows, and results into a single project file for reproducibility.
• Benchmarked KSSOLV Toolbox against established plane-wave codes (Quantum ESPRESSO, M-SPARC, DFTK.jl, PyPWDFT).

Main Results:

• KSSOLV Toolbox demonstrates close agreement with Quantum ESPRESSO for total energies and atomic forces.
• Performance benchmarks show computational behavior for PBE and HSE06 calculations on Si systems.
• The toolbox provides a unified interface while retaining access to the KSSOLV computational backend.

Conclusions:

• The KSSOLV Toolbox offers a transparent and accessible platform for plane-wave DFT.
• It facilitates workflow organization, method development, validation, and rapid prototyping.
• The toolbox enhances the usability and reproducibility of DFT calculations.