Atomistic Computer Modeling of Materials
MIT,, Spring 2005 , Prof. Gerbrand Ceder
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Updated On 02 Feb, 19
Introduction - Potentials, Supercells, Relaxation, Methodology-Potentials for Organic Materials and Oxides - The Many-Body Problem - Hartree-Fock and DFT - Technical Aspects of Density Functional Theory - Case Studies of DFT-DFT Applications and Performance - Finite Temperature: Review of Stat Mech and Thermodynamics - Molecular Dynamics I - Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability - Monte Carlo Simulation II and Free Energies - Free Energies and Physical Coarse - Graining - Model Hamiltonions-Ab-Initio Thermodynamics and Structure Prediction - Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining - Case Studies: High Pressure ; Conclusions
4.1 ( 11 )
Sep 12, 2018
Excellent course helped me understand topic that i couldn't while attendinfg my college.
March 29, 2019
Great course. Thank you very much.