Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Area of Science:

• Solid-state physics and chemistry
• Materials science
• Quantum mechanical simulations

Background:

• Quantum-mechanical simulations are crucial for understanding materials.
• Density-functional theory (DFT) and post-DFT methods have advanced computational materials science.
• Efficient computational codes are essential for exploiting modern hardware.

Purpose of the Study:

• To review the implementation of DFT and post-DFT methods in the VASP code.
• To highlight VASP's capabilities for materials design and simulation.
• To showcase diverse applications of these computational techniques.

Main Methods:

• Implementation of various DFT functionals (LDA, GGA, meta-GGA, hybrid) and post-DFT methods (DFT+U, GW, AC-FDT).
• Utilizing the Vienna ab initio simulation package (VASP), a plane-wave all-electron code.
• Employing projector-augmented wave (PAW) method and fast iterative techniques for calculations.

Main Results:

• VASP enables total-energy calculations and structural optimizations for large systems.
• Ab initio molecular dynamics simulations are feasible for systems up to a few hundred atoms.
• The review covers applications in diverse areas from phase stability to catalysis.

Conclusions:

• Advanced computational methods significantly impact materials design.
• VASP provides a versatile platform for implementing and applying these methods.
• The reviewed techniques offer deep insights and predictive power for materials properties.