Introductory Resources for New Students

See also ccCAT website.


  1. book: Conceptual Foundations of Materials, chapters 1, 2, 4. abstracts
  2. Ann E Mattsson et al., Modelling Simul. Mater. Sci. Eng. 13 R1 (2005) abstract
  3. Martin Head-Gordon and Emilio Artacho, "Chemistry on the computer," Physics Today 2008 article
  4. Andrew Zangwill, "A half century of density functional theory," Physics Today 2015. article
  5. "Density Functional Theory: Past, present, ... future?" from Psi-K newsletter
  6. "A Tutorial on Density Functional Theory," from Springer DFT book, some practical details about calculations
  7. DA Strubbe, L Lehtovaara, A Rubio, MAL Marques, and SG Louie, "Response functions in TDDFT: concepts and implementation," in Fundamentals of Time-dependent density-functional theory, edited by MAL Marques, N Maitra, F Nogueira, EKU Gross, and A Rubio, Lecture Notes in Physics (Springer-Verlag Berlin 2012), pp. 139-166. link


  1. "Computational predictions of energy materials using density functional theory," review article from Nature Materials on example applications
  2. "Success Stories of eminent research in ab-initio calculations," from Psi-K newsletter
  3. "How Supercomputers Will Yield a Golden Age of Materials Science," from Scientific American

Solar Energy

  1. TU Delft textbook from EdX course on solar energy: PDF
  2. Sarah Kurtz, Nancy Haegel, Ronald Sinton, and Robert Margolis, "A new era for solar," Nat. Photon. 11, 3 (2017). article


  1. Zeeya Merali, "...Error...why scientific programming does not compute," Nature News, 467, 775-777 (2010) link
  2. Greg Wilson et al., "Best Practices for Scientific Computing," PLOS Biology 12, e1001745 (2014) link
  3. Pablo García-Risueño and Pablo E. Ibáñez, "A review of High Performance Computing foundations for scientists," arXiv:1205.5177 (2012) link
  4. coding tutorial: quantum dots. download, see file doc/guide.pdf for instructions