Density Functional Theory: Summary

Related lectures (29)

Page 3 of 3

Covers Hybrid QM/MM Approaches, explaining system partitioning, MM potential forms, and practical QM/MM implementation.

Introduces the DFT Kohn-Sham formalism, exchange-correlation functionals, and their performance in approximating nonuniform systems.

Celebrates 50 years of CECAM by exploring molecular and materials simulation.

Explores quantum dynamics with trajectories and their applications in nonadiabatic dynamics and coupling with external fields.

Explores molecular dynamics simulations under holonomic constraints, focusing on numerical integration and algorithm formulation.

Explores Ring Polymer Molecular Dynamics and Centroid Molecular Dynamics, approximating observables and correlations from quantum mechanics.

Explores ab initio path integral molecular dynamics simulations, focusing on nuclear quantum effects and their impact on various systems.

Covers the basics of quantum chemistry and the Hartree-Fock method.

Explores the Hartree-Fock method in quantum chemistry, emphasizing the variational principle and self-consistent solutions.