Atomistic Computer Modeling of Materials

Course Description :

Introduction, Potentials, Supercells, Hartree-Fock and DFT, Molecular Dynamics, Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability, Model Hamiltonions, Ab-Initio Thermodynamics and Structure Prediction.

Other Resources :

Handouts | Citation |

Licensed under a Creative Commons License by MIT OCW

 

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