1. VASP(Vienna Abinitio Simulation Package)

2. WIEN2k

3. Quantum Espresso

Designing new materials for applications like semiconductors, catalysis, and energy storage.

Predicting electronic, optical, and mechanical properties of materials.

Surface science studies such as adsorption, catalysis, and surface reconstruction.

Material characterization for applications in spintronics, magnetoelectronics, and sensors.

Providing insights into experimental spectroscopic results using theoretical models.

High-through put screening of materials for energy applications, such as solar cells, batteries, and thermoelectric.

4. Gaussian

Prediction of molecular properties such as IR, Raman, NMR, UV-Vis spectra, and reaction pathways.

Analyzing chemical reactions and properties for drug design, material synthesis, and environmental applications.

Optimizing molecular structures for industrial applications, including polymers and pharmaceuticals.

5.LAMMPS(Large-scale Atomic/Molecular

Massively Parallel Simulator)

Molecular modeling of biomolecules for pharmaceutical or biotech applications.

Simulating polymers, biological molecules, and granular materials.

Designing advanced materials for mechanical resilience and thermal stability.

6.SCAPS-1D(Solar Cell Capacitance Simulator)

Simulation of one-dimensional solar cell structures.

Modeling photovoltaic devices, including perovskite, organic, and tandem solar cells.