Electronic Properties: Calculate total energy, HOMO/LUMO levels, band structures, and Density of States (DOS). Analyse electrostatic potential and charge distribution to understand chemical reactivity and bonding.
Structural & Mechanical Properties: Determine equilibrium structures through advanced geometry optimization of atomic positions and lattice parameters. Extract critical mechanical data, such as the bulk modulus, to predict material durability.
Optical Properties: Characterize the optical response and light-matter interactions, essential for the development of next-generation optoelectronics and photonics.
Thermal & Vibrational Properties: Perform Molecular Dynamics (MD) simulations to study behaviour at finite temperatures. Calculate phonon band structures and vibrational modes to assess thermal conductivity and phase stability.
Transport Properties: Evaluate electronic transport metrics, including transmission functions, to analyse and optimize the performance of nanoscale electronic devices.
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