| Date | Day | Chapter | Post | Reading Assignment | Topic Discussed |
|---|---|---|---|---|---|
| 9-Jan | Tue | Chapter 1 | |||
| 11-Jan | Thu | Chapter 1 | |||
| 16-Jan | Tue | Chapter 2 | |||
| 18-Jan | Thu | Chapter 2 | |||
| 23-Jan | Tue | Chapter 2 | |||
| 25-Jan | Thu | Chapter 3 | |||
| 30-Jan | Tue | Chapter 3 | |||
| 1-Feb | Thu | Chapter 3 | P1 Out for Review | Empty up to here because we started using this table today... | |
| 6-Feb | Tue | Chapter 3 | Exercises Ch. 3 | Exercises for Chapter 3. Custom Input in MS. Bands |
|
| 8-Feb | Thu | Chapter 4 | P1 Review Done | Chapter 4 - Sections 4.1, 4.2, 4.3 | Status of the Projects. New Calendar. Project schedule. Bands and Density of States. Review of reading assignments. |
| 13-Feb | Tue | Chapter 4 | 4.4 Classification of Surfaces by Miller Indices. 4.5 Surface Relaxation. 4.6 Calculation of Surface Energies. 4.7 Symmetric and Asymmetric Slab Models. | Status of the Projects. Cutting surfaces in MS. Review of reading assignments. Bands and DOS. |
|
| 15-Feb | Thu | Chapter 4 | P1 Published | 4.8 Surface Reconstruction. 4.9 Adsorbates on Surfaces. 4.10 Effects of Surface Coverage. | Review of Reading Assignments. Dipole corrections in slab configurations. |
| 20-Feb | Tue | Chapter 4 | P2 Out for Review | See your reviewer assignment. | Overview of Second Posts. Review of Chapter and suggested tests. |
| 22-Feb | Thu | Chapter 5 | 5.1 Isolated Molecules. 5.2 Vibrations of Collections of Atoms. | Status of 2nd Post. Review reading assignment. Calculations of vibrational frequencies with DMol3 and CASTEP. |
|
| 27-Feb | Tue | Chapter 5 | P2 Review Done | 5.3 Molecules on Surfaces. 5.4 Zero Point Energies. 5.5 Phonons and Delocalized Modes. | - Review class activity - Review of Reading Assignment - Exercises Chapter 5 |
| 1-Mar | Thu | Chapter 5 | P2 Published | - Exercises Chapter 5 - Calculations of the Dynamical Matrix |
|
| 6-Mar | Tue | Spring break | Spring break: No lecture. | ||
| 8-Mar | Thu | Spring break | Spring break: No lecture. | ||
| 13-Mar | Tue | Chapter 6 | 6.1 A One-Dimensional Example. 6.2 Multi-dimensional Transition State Theory. | Review of Reading Assignment | |
| 15-Mar | Thu | Chapter 6 | 6.3 Finding Transition States. 6.4 Finding the Right Transition State. | - Review of Class Activity. - Review of Reading Assignment. - Overview of Post 3: Students will give a five minute summary of post |
|
| 20-Mar | Tue | Chapter 6 | P3 Out for Review | 6.5 Connecting Individual Rates to Overall Dynamics. 6.6 Quantum Effects and Other Complications. | - Review of reading assignment. -Review Exercises. - Overview of Posts. - Transition States in Materials Studio. |
| 22-Mar | Thu | Chapter 6 | Read about KMC. | - Review of KMC (Sec 6.5) - Students will discuss the TS Search methods implemented in Materials Studio. |
|
| 27-Mar | Tue | Chapter 6 | P3 Review Done | Read the manual to perform a Transition State Search and learn about one of the methods described there. | - Look at posts and compare results. - Students will discuss the TS Search methods implemented in Materials Studio. |
| 29-Mar | Thu | Chapter 7 | P3 Published | Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. | - Review of results for H on Cu(111) from table in GDocs - Review of Posts. - Discussion on reading assignment. |
| 3-Apr | Tue | Chapter 7 | Chapter 7: Equilibrium Phase Diagrams From Ab Initio Thermodynamics. 7.1 Stability of Bulk Metal Oxides. 7.2 Stability of Metal and Metal Oxide Surfaces. 7.3 Multiple Chemical Potentials and Coupled Chemical Potentials. | - Discussion on reading assignment. - Revisit results for H on Cu(111) from table in GDocs A class activity dedicated to find the discrepancy. |
|
| 5-Apr | Thu | Chapter 6 Redux | Please read the posts about H on Cu(111) | - Workshop on H on Cu(111) from table in GDocs A class activity dedicated to find the discrepancy. |
|
| 10-Apr | Tue | SLAFES 2018 | No lecture. | ||
| 12-Apr | Thu | SLAFES 2018 | No lecture. | ||
| 17-Apr | Tue | Chapter 9 (We will skip Chapter 8 as a class activity, however, any students interested on it is welcome to discuss the topics with the instructor and choose topics for Post 4 from it.) | P4 Out for Review | - SRTEs are open. Please complete them. I always read and consider seriously your comments. - Review results on H on Cu(111) from table in GDocs - Preview of 4th Post. - Introduction of Chapter 9. |
|
| 19-Apr | Thu | Chapter 9 | 9.1 Classical Molecular Dynamics. 9.2 Ab Initio Molecular Dynamics. 9.3 Applications of Ab Initio Molecular Dynamics. | - SRTEs are open. Please complete them. I always read and consider seriously your comments. - Status of Post 4 - Discussion on reading assignment. |
|
| 24-Apr | Tue | Chapter 10 | P4 Review Done | 10.1 How Accurate Are DFT Calculations? 10.2 Choosing A Functional. 10.3 Examples of Physical Accuracy. | - SRTEs are open. Please complete them. I always read and consider seriously your comments. - Status of Post 4 - Discussion on reading assignment. |
| 26-Apr | Thu | Chapter 10 | P4 Published | 10.4 DFT+X Methods for Improved Treatment of Electron Correlations. 10.5 Large System Sizes With Linear Scaling Methods and Classical Forcefields. 10.6 Conclusion. | - SRTEs are open. Please complete them. I always read and consider seriously your comments. - Status of Post 4 - Discussion on reading assignment. |
