What are the Common Methods Used in QM Simulations?
Several computational methods are employed in QM simulations, each with its own strengths and limitations. Some of the most commonly used methods include:
Density Functional Theory (DFT): This is a widely used method that approximates the electronic structure of molecules and materials. DFT is known for its balance between accuracy and computational efficiency. Hartree-Fock (HF) Theory: This method provides a more accurate description of the wavefunction by considering electron-electron interactions. However, it is computationally more demanding than DFT. Post-Hartree-Fock Methods: These include techniques like Møller-Plesset perturbation theory (MP2) and coupled-cluster (CC) methods, which offer even higher accuracy but at a greater computational cost.
