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Atomistic Computer Modeling of Materials (SMA 5107) >> Content Detail



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Calendar

Lec #TopicsINSTRUCTORSKEY DATES
1Introduction and Case StudiesProf. Gerbrand Ceder
2Potentials, Supercells, Relaxation, MethodologyProf. Gerbrand Ceder
3Potentials 2: Potentials for Organic Materials and Oxides

It's a Quantum World!
Prof. Gerbrand Ceder

Prof. Nicola Marzari
4Lab 1: Energetics and Structure from Empirical Potentials
5First Principles Energy Methods: The Many-Body ProblemProf. Nicola Marzari
6First Principles Energy Methods: Hartree-Fock and DFTProf. Nicola Marzari
7Technical Aspects of Density Functional TheoryProf. Nicola MarzariAssignment 1 due
8Case Studies of DFTProf. Nicola Marzari
9Advanced DFT: Success and Failure

DFT Applications and Performance
Prof. Nicola Marzari

Prof. Gerbrand Ceder
10Lab 2: Density Functional Theory I
11Finite Temperature: Review of Stat Mech and Thermodynamics

Excitations in Materials and How to Sample Them
Prof. Gerbrand Ceder
12Lab 3: Density Functional Theory II
13Molecular Dynamics IProf. Nicola MarzariAssignment 2 due
14Molecular Dynamics IIProf. Nicola Marzari
15Molecular Dynamics III: First PrinciplesProf. Nicola Marzari
16Lab 4: Molecular Dynamics
SMA/Cambridge students off-line (no beaming)
Assignment 3 due
17Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, MetastabilityProf. Gerbrand Ceder
18Monte Carlo Simulation II and Free EnergiesProf. Gerbrand Ceder
19Free Energies and Physical Coarse-GrainingProf. Gerbrand Ceder
20Model HamiltonionsProf. Nicola MarzariAssignment 4 due
21Lab 5: Monte CarloProf. Gerbrand Ceder
22Ab-Initio Thermodynamics and Structure PredictionProf. Gerbrand Ceder
23Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse GrainingProf. Gerbrand Ceder
24Modeling in IndustryChris Wolverton, Ford Motor CompanyAssignment 5 due
25Case Studies: High Pressure

Conclusions
Prof. Nicola Marzari

Prof. Gerbrand Ceder

 








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