Course: 2020/2021

Computational techniques in atomic and molecular structure, dinamics and spectroscopy

(15053)

Students are expected to have completed

Introductory atomic and molecular physics.

To introduce the basic computational tools to study atomic and molecular structure and dynamics with a practical point of view. Practical examples: Calculation of continuum wavefunctions; use of FFT to obtain momentum eigenfunctions; multireference calculation of potential energy surfaces for atoms and molecules; use of the R-matrix method; calculation of charge transfer (CXRS) cross sections of interest in fusion plasma diagnostic.
This course will provide the students the hand-skills computational techniques and programs to perform calculations and simulations on atomic and molecular structure and dynamics of interest in fusion plasmas

Description of contents: programme

1.- Atomic and molecular structure. Bound and continuum states. Variational, perturbational and model potential treatments. Molecular structure and symmetry. Ab-initio electronic structure of many-electron and of polyatomic molecules. Vibrational functions.
2.- Potential scattering and electron-atom collisions. The partial wave method. Transition probabilities. Different methods and tecniques in collisions of electrons with atoms and molecules. The R-matrix method. Excitation and ionization cross sections. Resonances.
3.- Atomic and molecular collisions. The semiclassical approximation. Close-coupling methods for ionization and charge transfer processes. Classical CTMC methods

Learning activities and methodology

* Teaching Methods:
Classroom lectures and classroom computational sessions. Homework assignments
* Course Material:
Lecture notes. Computational programs. Advanced references

Assessment System

- % end-of-term-examination 100
- % of continuous assessment (assigments, laboratory, practicals...) 0

Basic Bibliography

- B.H. Bransden and M.H.C. McDowell. Charge exchange and the theory of ion-atom collisions. Clarendon, Oxford. 1992
- F. Currell. The physics of multiply and highly charged ions. Kluwer Acad. . 2003
- I. N. Levine. QUANTUM CHEMISTRY. Allyn and Bacon Inc. Boston. 1983
- M. Karplus and R.N. Porter. ATOMS & MOLECULES. Benjamin, Menlo Park. 1970

Additional Bibliography

- W H Press, S.A. Tukolsky, W. T. Vetterling, and B.P. Flannery. Numerical Recipies. Cambridge University Press. 1992