3. From many-body to single-particle: Quantum modeling of molecules

MIT 3.021J Introduction to Modeling and Simulation, Spring 2012 View the complete course: ocw.mit.edu/3-021JS12 Instructor: Michelle Tomasik This lecture briefly reviews the previous lesson, discusses the many-body problem, Hartree and Hartree-Fock, density functional theory (DFT), and covers computational approaches, modeling software, and PWscf (plane-wave self-consistent field) input. License: Creative Commons BY-NC-SA More information at ocw.mit.edu/terms More courses at ocw.mit.edu/

• #education
• #many_body_problem
• #paulis_exclusion_principle
• #multi_electron_hamiltonian
• #born_oppenheimer_approximation
• #hartree
• #hartree_fock
• #basis_function
• #self_consistent_cycle
• #dft
• #density_functional_theory
• #convergence
• #pwscf