Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files.

Area of Science:

• Computational materials science
• Quantum chemistry
• Solid-state physics

Background:

• Density-Functional Theory (DFT) is crucial for materials simulations.
• Pseudopotentials (PPs) are essential for efficient DFT calculations, simplifying electron-ion interactions.
• The SIESTA code is widely used for large-scale DFT simulations.

Purpose of the Study:

• To create a comprehensive and validated database of pseudopotentials (PPs) for the SIESTA code.
• To provide optimized PPs in multiple formats for broader usability.
• To ensure the reliability and transferability of PPs for various chemical elements.

Main Methods:

• Generation and optimization of pseudopotentials (PPs) for 20 chemical elements.
• Inclusion of PPs compatible with both psf and ATM input formats.
• Testing PPs with both the Local Density Approximation (LDA) and Generalized Gradient Approximation (GGA) exchange-correlation potentials.
• Performing extensive transferability tests to validate PP performance.

Main Results:

• A curated database of optimized PPs for 20 elements is now available for SIESTA.
• PPs are provided in two standard formats (psf and ATM input files).
• The database includes PPs for both LDA and GGA exchange-correlation functionals.
• Transferability tests confirm the high quality and reliability of the generated PPs.

Conclusions:

• The presented pseudopotential database significantly enhances the capabilities of the SIESTA code.
• This validated resource facilitates more accurate and efficient DFT calculations in materials science and chemistry.
• The availability of optimized PPs in multiple formats promotes wider adoption and application.