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1 |
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Introduction & Case Studies |
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2 |
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Potentials, Supercells, Relaxation, Methodology |
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3 |
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Lab 1: Energetics and Structure from Empirical Potentials
SMA/Cambridge students off-line (no beaming) |
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4 |
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Potentials 2: Potentials for Different Materials Classes, Atom Methods
Beaming to start half-hour early with SMA students, and to finish half hour late with Cambridge students, for lab questions. |
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5 |
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First Principles Energy Methods: Hartree Fock |
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6 |
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First Principles Energy Methods: Density Functional Theory |
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7 |
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Technical Aspects of Density Functional Theory |
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8 |
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Lab 2: Density Functional Theory I
SMA/Cambridge students off-line (no beaming) |
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9 |
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Case Studies of DFT. Properties and Accuracy
Beaming to start half-hour early with SMA students, and to finish half hour late with Cambridge students, for lab questions. |
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10 |
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Advanced DFT, New Developments and Alternative Algorithms, Car-Parrinello |
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11 |
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Finite Temperature: Review of Stat Mech and Thermodynamics
Excitations in materials and how to sample them |
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12 |
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Molecular Dynamics I
Beaming to start half-hour early with SMA students, and to finish half hour late with Cambridge students, for lab questions. |
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13 |
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Lab 3: Density Functional Theory II
SMA/Cambridge students off-line (no beaming) |
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14 |
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Molecular Dynamics II |
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15 |
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Molecular Dynamics III |
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16 |
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Lab 4: Molecular Dynamics
SMA/Cambridge students off-line (no beaming) |
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17 |
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Monte Carlo Simulations: Application to lattice models, sampling errors, metastability
Beaming to start half-hour early with SMA students, and to finish half hour late with Cambridge students, for lab questions. |
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18 |
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Coarse Graining: Alloy Theory |
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19 |
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Alloy Theory II, Free Energy Integration: Show different ways of integration (lambda, temperature, field, particle, potentials) |
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20 |
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Lab 5: Monte Carlo |
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21 |
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Modeling in Industry (Chris Wolverton from Ford Motor Company)
Beaming to start half-hour early with SMA students, and to finish half hour late with Cambridge students, for lab questions. |
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22 |
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Data Mining in Materials Science and Engineering I
Reverse beaming from Singapore |
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23 |
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Lab 5: Monte Carlo |
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24 |
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Data Mining in Materials Science and Engineering II
Reverse beaming from Singapore |
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25 |
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Case Studies I |
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26 |
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Case Studies II |
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