Quantum simulations with particles

Additional Info

  • ECTS credits: 6
  • Semester: 1
  • University: Gdansk University of Technology
  • Prerequisites:

     

    Base knowledge on physics, mathematics and chemistry.

  • Objectives:

     

    Purposes:

    1. Pass the knowledge on application of quantum methods for issues of change of electronic structure present in molecules and crystals.
    2. Teaching axioms of quantum mechanics and their applications.
    3. Teaching of commonly utilized quantum methods based on wave functions and electron densities: HF, CI, MCSCF, CC, MPn, DFT.
    4. Teaching of utilization of commonly applied basis sets in quantum calculations
  • Topics:

     

    Application of quantum methods in cases of solving of electronic-structure change for systems of molecules and crystals, axioms of quantum mechanics and their applications, commonly utilized quantum methods based on wave functions and electron densities: HF, CI, MCSCF, MPn, CC, DFT, basis sets.

  • Books:

    1. Frank Jensen, Introduction to Computational Chemistry, Wydawnictwo Wiley, 2007,

    2. Yung-Kuo Lim, Problems and Solutions on Quantum Mechanics, Wydawnictwo World Scientific, 2005,


    3. C. J. Ballhausen, H. B. Gray, Molecular Orbital Theory, Wydawnictwo W. A. Benjamin Inc. 1964,

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