Checking date: 22/04/2018

Course: 2020/2021

Computational techniques in atomic and molecular structure, dinamics and spectroscopy
Study: European Master in Nuclear Fusion Science and Engineering Physic (273)

Coordinating teacher:

Department assigned to the subject: Department of Physics

Type: Electives
ECTS Credits: 3.0 ECTS


Students are expected to have completed
Introductory atomic and molecular physics.
Competences and skills that will be acquired and learning results.
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

The course syllabus and the academic weekly planning may change due academic events or other reasons.