SP2019 Calendar

DateDayChapterPostReading AssignmentTopic Discussed
8-JanTueChapter 1:
1.1 How To Approach This Book.
1.2 Examples of DFT in Action.
1.3 The Schrödinger Equation.
1.4 Density Functional Theory – From Wavefunctions to Electron Density.
1.5 The Exchange-Correlation Functional.
(Read for next class)		- Intro to the Class
- The Schroedinger Equation for one and many non-interacting particles.
10-JanThuChapter 1
- Identical particles - Fermions: Slater Determinant
- Coulomb interaction: Hartree - Exchange - Correlation
15-JanTueChapter 1:
Read:
2.1 Periodic Structures, Supercells, and Lattice Parameters.
2.2 Face Centered Cubic Materials.
2.3 Hexagonal Close Packed Materials.		- The self-consistent cycle
- Basis Sets.

Intro to Materials Studio
17-JanThuChapter 2Read:
2.4 Crystal Structure Prediction.
2.5 Phase Transformations.
Read the exercises to select your first project.
- Summary of water calculations. All results in this google sheet.
- Lattices
- Volume prediction.
22-JanTueChapter 2Read exercises to select a project topic.- Review water results.

- kpoints
- Cutoff
24-JanThuChapter 3Read:
3.1 Reciprocal Space and k-points.
3.2 Energy Cutoffs.
3.3 Numerical Optimization.

Please enter your tentative title for Post 1 in this Google Sheet.		- Review of Chapter 2 exercises.
- K-points and Energy cutoff optimization.
29-JanTueChapter 3Work on your projects- Review contents of Ch. 3
- Review projects
31-JanThuChapter 3P1 Out for Review- Polar Vortex: No class.
- Please set your post to "Pending Review" as the status before midnight today.
- Remember to set post with the following Categories:
- 1st Post
- 2019
- Student posts.

Your review assigments and tracking will be done in this Google Sheet.
5-FebTueChapter 3Read:
4.1 Why Surfaces Are Important.
4.2 Periodic Boundary Conditions and Slab Models.
4.3 Choosing k-points for Surface Calculations.
4.4 Classification of Surfaces by Miller Indices.		Organization issues:
- Update display names.
- Communicate reviewers and me about updates to your post.

- How to review a Post...
7-FebThuChapter 4P1 Review DoneComments:
- Name files you send as attachment with a meaningful name. "Review.pdf" is not a good name. "Sofo Post 1 review by Janik.pdf" is better.
- Table and Figure Captions should be very descriptive... include details in them.

Topics:
- Geometry optimization
- Pseudopotentials and electronic configuration used for them. A good starting point for the general topic is Gonze, X. & Finocchi, F. Pseudopotentials Plane Waves–Projector Augmented Waves: A Primer. Phys. Scr. 2004, 40 (2004).
12-FebTueChapter 4 Snow Day
14-FebThuChapter 4P1 PublishedRead:
4.5 Surface Relaxation.
4.6 Calculation of Surface Energies.
4.7 Symmetric and Asymmetric Slab Models.		Organization:
- Put your name at the beginning of your posts.
- Please remove category "1st Post" from your posts. Leave only "1st Post 2019" as category. (Sorry for my mistake!)
- Start thinking about Post 2.

We will discuss:
4.1 Why Surfaces Are Important.
4.2 Periodic Boundary Conditions and Slab Models.
4.3 Choosing k-points for Surface Calculations.
4.4 Classification of Surfaces by Miller Indices.
19-FebTueChapter 4Organization:
- Enter title of your Second Post in this Google Sheet.

Topics:
- Run CASTEP with changes to the .cell or .input file.
- How to read the pseudopotential section of the output file.
- On the fly pseudopotential generation

Review of assigned reading:
4.5 Surface Relaxation.
4.6 Calculation of Surface Energies.
4.7 Symmetric and Asymmetric Slab Models.
21-FebThuChapter 5Read:
4.8 Surface Reconstruction.
4.9 Adsorbates on Surfaces.
4.10 Effects of Surface Coverage.		Organization:
- Enter title of your Second Post in this Google Sheet.

Review of assigned reading:
4.7 Symmetric and Asymmetric Slab Models.

Topics:
- Apply Electric field to a slab. Electric fields with PBC. Case study: Bilayer Graphene.
- Slabs with intrinsic dipole. Dipole corrections. Case study: GaP(111).
26-FebTueChapter 5Read:
5.1 Isolated Molecules.
5.2 Vibrations of Collections of Atoms.
5.3 Molecules on Surfaces.		Review of assigned reading:
4.8 Surface Reconstruction.
4.9 Adsorbates on Surfaces.
4.10 Effects of Surface Coverage.
28-FebThuChapter 5P2 Out for ReviewRead:
5.4 Zero Point Energies.
5.5 Phonons and Delocalized Modes.		Post 2 overview: Authors will present an overview of their port 2.

Review of assigned reading:
5.1 Isolated Molecules.
5.2 Vibrations of Collections of Atoms.
5.3 Molecules on Surfaces.
5-MarTueSpring break
7-MarThuSpring break
12-MarTueChapter 5Read:
6.1 A One-Dimensional Example.
6.2 Multi-dimensional Transition State Theory.
6.3 Finding Transition States.		Review of assigned reading:
5.4 Zero Point Energies.
5.5 Phonons and Delocalized Modes.
14-MarThuChapter 6P2 Review DoneRead:
6.4 Finding the Right Transition State.
6.5 Connecting Individual Rates to Overall Dynamics.
6.6 Quantum Effects and Other Complications.		Review of assigned reading:
6.1 A One-Dimensional Example.
6.2 Multi-dimensional Transition State Theory.
6.3 Finding Transition States.
19-MarTueChapter 6Read:
6.5 Connecting Individual Rates to Overall Dynamics.
6.6 Quantum Effects and Other Complications.

Exercises related to Chapter 6.		Review of assigned reading:
6.2 Multi-dimensional Transition State Theory.
6.3 Finding Transition States.
6.4 Finding the Right Transition State.
21-MarThuChapter 6Read:
Exercises related to Chapter 6.		Review of assigned reading:
6.3 Finding Transition States.
6.4 Finding the Right Transition State.
6.5 Connecting Individual Rates to Overall Dynamics.
6.6 Quantum Effects and Other Complications.
26-MarTueChapter 6P2 PublishedRead:
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:
-Exercises related to Chapter 6.
28-MarThuChapter 7Read:
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.
and
Exercises. 		Summary of H in Pd results.
Upload in this google sheet.
Review:
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.
2-AprTueChapter 7Read:
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.
and
Exercises. 		Upload your titles to this google sheet.

Workshop on the linear synchronous transit (LST) and quadratic synchronous transit (QST) methods.

Review:
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.
4-AprThuChapter 7Review lecture of today.Lecture on magnetism.
9-AprTueChapter 8P3 Out for ReviewReview lectures on magnetism. Upload your titles to this google sheet.

- Please complete the SRTEs

- Lectures on magnetism continued.
11-AprThuChapter 8- Lectures on magnetism continued
16-AprTueChapter 9P3 Review Done- Lectures on magnetism continued
18-AprThuChapter 9Discussion on Chapter 9
23-AprTueChapter 10Discussion on Chapter 10
25-AprThuChapter 10P3 Published- Review of Posts 3

- Self evaluation form
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