syl·la·bus  /ˈsiləbəs/
noun: syllabus; plural noun: syllabi; plural noun: syllabuses

• an outline of the subjects in a course of study or teaching.
  “there isn’t time to cover the syllabus”
• (in the Roman Catholic Church) a summary of points decided by papal decree regarding heretical doctrines or practices.

(Thank you Sam Finn for this idea!)

Instructor Information

Michael J. Janik
Office Address: 205 CBEB
Office Hours: by appointment
Home Page: https://www.che.psu.edu/department/directory-detail-g.aspx?q=MJJ13

Jorge O. Sofo
Office Address: 210 Osmond Lab.
Office Hours: by appointment
Home Page: http://www.sites.psu.edu/sofo

Course Information

General Information

Credits: 3
Location: 112 Boucke Building
Meeting Times: Tuesday and Thursday 12:05-1:20
Home Page: www.sites.psu.edu/dftap
Canvas: https://psu.instructure.com/courses/2031067

Description

This course will introduce the students to the theory and practice of calculations performed with Density Functional Theory (DFT). This is a powerful tool to calculate the structural and electronic properties of collections of atoms. The emphasis of the course will be on the practical aspects of the calculations and the theory will be only described as necessary to understand and perform reliable calculations. The target audience of the course will be the student of Physics, Chemistry, Materials Science, Chemical or Mechanical Engineering that needs to learn to perform calculations based on DFT with a minimum of exposure to the theoretical details underlying this technique.

Objectives

After a discussion of reading assignments from the required text, the students will work on projects designed to explore and understand the concepts discussed. The results of these projects will be reported in posts to the website of the course. The material reported in these posts will aim to explain the work done, to clarify what was learned, and to suggest further explorations of the topic.

The topics to be covered include the calculations of properties of simple solids, surfaces, vibrational properties, reaction rates, phase equilibrium, and magnetic properties. In every case, we will discuss convergence and technical details related to the calculations.

Prerequisites

An undergraduate course on Solid State Physics such as Penn State’s PHYS412 at the level of  C. Kittel, Introduction to Solid State Physics (Wiley, 2004). Undergraduate exposure to Quantum Mechanics and Statistical Physics.

Required text

Sholl, D. & Steckel, J. A. Density Functional Theory: A Practical Introduction. (John Wiley & Sons, 2011).
A table of contents is available in our site for students references. Through the Penn State library this book can also be read online .

Suggested additional texts

1. Burke, K. The ABC of DFT. (University of California, 2007).
2. Fiolhais, C., Nogueira, F. & Marques, M. A. L. A Primer in Density Functional Theory. (Springer, 2003).
3. Giustino, F. Materials Modelling Using Density Functional Theory: Properties and Predictions. (Oxford University Press, 2014).
4. Koch, W. & Holthausen, M. C. A Chemist’s Guide to Density Functional Theory. (John Wiley & Sons, 2015).
5. Kohanoff, J. Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods. (Cambridge University Press, 2006).
6. Martin, R. M. Electronic Structure: Basic Theory and Practical Methods. (Cambridge University Press, 2004).
7. Marx, D. & Hutter, J. Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods. (Cambridge University Press, 2009).
8. Parr, R. G. & Yang, W. Density-Functional Theory of Atoms and Molecules. (Oxford University Press, USA, 1994).

Grading Policy

• Class participation (attendance is required)
• 3 to 4 projects presented in the form of a post in the course website with a description of the methods and result obtained. The projects can be based on the exercises suggested by the book, additional projects suggested by the instructor, or projects suggested by the student with the approval of the instructor. Each project should be based on the topic of a different chapter of the book. The topic is chosen by the student with approval of the Instructor. The students should have at least 1 project published by the second week of February, 2 by the end of February, 3 by the end of March, and 4 by the end of April. The exact date will be set in the course calendar. Late projects will receive reduced grade.

The main objective is to learn the topics. The projects are tools to develop and assess your learning.

Academic Integrity Policy

Academic dishonesty is not limited to simply cheating on an exam or assignment. The following is quoted directly from the “PSU Faculty Senate Policies for Students” regarding academic integrity and academic dishonesty: “Academic integrity is the pursuit of scholarly activity free from fraud and deception and is an educational objective of this institution. Academic dishonesty includes, but is not limited to, cheating, plagiarizing, fabricating of information or citations, facilitating acts of academic dishonesty by others, having unauthorized possession of examinations, submitting work of another person or work previously used without informing the instructor, or tampering with the academic work of other students.” All University and Eberly College of Science policies regarding academic integrity/academic dishonesty apply to this course and the students enrolled in this course. Refer to the following URL for further details on the academic integrity policies of the Eberly College of Science. Each student in this course is expected to work entirely on her/his own while taking any exam, to complete assignments on her/his own effort without the assistance of others unless directed otherwise by the instructor, and to abide by University and Eberly College of Science policies about academic integrity and academic dishonesty. Academic dishonesty can result in assignment of “F” by the course instructors or “XF” by Judicial Affairs as the final grade for the student.

Note to Students with Disabilities

Penn State welcomes students with disabilities into the University’s educational programs. If you have a disability-related need for reasonable academic adjustments in this course, contact the Office for Disability Services (ODS) at 814-863-1807 (V/TTY). For further information regarding ODS, please visit the Office for Disability Services Web site.

In order to receive consideration for course accommodations, you must contact ODS and provide documentation according to the guidelines. If the documentation supports the need for academic adjustments, ODS will provide a letter identifying appropriate academic adjustments. Please share this letter and discuss the adjustments with your instructor as early in the course as possible. You must contact ODS and request academic adjustment letters at the beginning of each semester.