Separability in Chemistry and Quantum Chemistry

Piercarlo Fantucci

English

The general problem of separability in quantum chemistry. Groups of electrons and their interaction. The orthogonality problem. Sigma-Pi separability. Core-Valence separability. The need of effective core-valence potentials (ECP). Core-valence interaction in heavy atoms and relativistic effects.

Objectives of the program: Understanding the theoretical background of using the ECP approach in computational quantum chemistry. What it can be computed (and what not) on the basis of ECP approaches. ECP for molecular systems and solid-state-like systems.


Evaluation: YES

2,5 CFU - 20 Hours (Lecture)

Separability in Chemistry and Quantum Chemistry

Piercarlo Fantucci

English

The general problem of separability in quantum chemistry. Groups of elec-trons and their interaction. The orthogonality problem. Sigma-Pi separability. Core-Valence separability. The need of effective core-valence potentials (ECP). Core-valence interaction in heavy atoms and relativistic effects.

Objectives of the program: Understanding the theoretical background of using the ECP approach in computational quantum chemistry. What it can be computed (and what not) on the basis of ECP approaches. ECP for molecular systems and solid-state-like systems.


Evaluation: YES

2,5 CFU - 20 Hours (Lecture)

II semester

Staff

    Docente

  • Piercarlo Fantucci
  • Claudio Greco
    Claudio Greco

Metodi di iscrizione

Iscrizione manuale