What are the Key Methods Used in Theoretical Modeling?
Several methods are employed to model nanoscale systems:
Density Functional Theory (DFT): A quantum mechanical method used to investigate the electronic structure of many-body systems. Molecular Dynamics (MD): Simulates the physical movements of atoms and molecules over time. Monte Carlo Simulations: Utilizes random sampling to solve problems that might be deterministic in principle. Continuum Models: Treats materials as continuous media, useful for large-scale simulations.
