Given a scientific article review it and be ready to discuss it.

Logistics: 1) choose suitable article in advance (must be a regular article on materials modeling covering concepts listed below); 2) deliver article content in 2-min elevator pitch; 3) answer technical questions (5 min, for concepts not covered in the article you might get questions out of its scope).

After this course you are supposed to be familiar with the following concepts (the list is tentative):


  • Molecular mechanics (e.g. OPLS, MM3, EAM, EIM, COMB)
  • Tight-binding
  • Semiempirical (PM7)
  • Wavefunction (ab initio) methods (HF, MP2, CI, CC, composite)
  • Density Functional Theory (e.g. LDA, GGA, B3LYP, CAM-B3LYP, wB97XD, HSE06)

Molecular dynamics

  • Potential energy surface, transition state, barriers, conformers
  • Born-Oppenheimer approximation
  • Molecular dynamics
  • Monte-Carlo approaches

Electronic structure

  • Multielectron systems: one-electron energies and orbitals
  • Orbitals: atomic, molecular, localized molecular, natural, natural transition
  • Electronic structure of atoms and molecules, HOMO/LUMO, IP/EA, excitations, orbital symmetries
  • Excited states


  • Polarizabilities and hyperpolarizabilities
  • Chemical shifts and nuclear magnetic resonance (NMR) spectra
  • UV-vis absorption and emission spectra
  • Vibrational infrared (IR) and Raman spectra
  • Frequency- and time-domain nonlinear optical spectroscopy