Several computational methods are employed in QM calculations, each with its own strengths and limitations:
Density Functional Theory (DFT): Widely used for its balance between accuracy and computational efficiency, DFT approximates the electronic structure of many-body systems. Hartree-Fock Method: An older approach that approximates the wavefunction of a many-electron system, useful for small systems. Quantum Monte Carlo (QMC): A highly accurate method using stochastic techniques to solve the Schrödinger equation, often used for benchmarking other methods. Molecular Dynamics (MD): While primarily classical, it can incorporate QM calculations to understand atomic interactions and predict material behavior over time.
