ECTS credits ECTS credits: 5
ECTS Hours Rules/Memories Student's work ECTS: 85 Hours of tutorials: 5 Expository Class: 15 Interactive Classroom: 20 Total: 125
Use languages Spanish, Galician
Type: Ordinary subject Master’s Degree RD 1393/2007 - 822/2021
Center Faculty of Chemistry
Call: Annual
Teaching: Sin docencia (Extinguida)
Enrolment: No Matriculable | 1st year (Yes)
The purpose of this course is to provide students a deeper insight into the methods used in theoretical chemistry, with particular emphasis on students to deepen in the following aspects:
- Knowledge of the specific problems of quantum mechanical methods applied to large systems.
- Understanding and ability to discriminate between different analytical methods useful for solving one-electron and two-electron molecular integrals depending on the nature of these integrals.
- Understanding of the essential features of the numerical methods used to solve molecular integrals. As a result, ability to change parameters for each method in order to solve practical problems and to choose the most appropriate method for a specific problem.
- Detailed knowledge of some methods that accelerate the process of solving self-consistent equations.
- Knowledge of the fundamentals of local methods to evaluate the correlation energy.
- Detailed knowledge of the methodological grounds of most common methods.
- Ability to estimate computational cost and scaling.
- Estimation of the magnitude of the errors associated to a given computational level.
- Ability to determine the applicability of a method to a specific problem.
- Molecular integrals. Properties and computational techniques.
- SCF equations. Convergence. Linear scaling methods.
- Wave function methods for electron correlation.
- Many body perturbation theory. Convergence of MPn.
- Application of perturbation theory to intermolecular systems. Symmetry adapted methods.
- Coupled cluster. Linked cluster theorem. Diagrams.
- Explicitly correlated methods.
- Local methods for electron correlation. Local Pair natural Orbitals.
- Method scaling and eficiency. Computational cost.
F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons, Chichester, 1999
D. B. Cook, Handbook of Computational Quantum Chemistry, Oxford University Press, Oxford, 1998
A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Dover
publications Mineola, 1996
T. Helgaker and P. R. Taylor, Gaussian basis sets and molecular integrals, World Sientific, Singapore, 1995
D. R. Yarkony (Ed.) Direct Methods in Electronic Structure Theory, Vol. part I, World Scientific, Sinapore, 1995
Helgaker, T., Jørgensen, P., Olsen, J.; Molecular Electronic-Structure Theory. John Wiley & Sons Ltd, 2000.
Roos, B. Editor; Lecture notes in quantum chemistry: European summer school in quantum chemistry. Springer-Verlag 1994. Chapters on CC, CI, MCSCF, calibration.
The competences to be developed in this course focus in achieving that the students obtain a deep knowledge of advanced technics in quantum chemistry, and their application to the resolution of problems of physical, chemical or biological nature. Finished the course, the students would have to be able to do a critical analysis of the distinct available methodologies and their possibility of application to a given problem, with an estimate of their computational cost and associated errors.
Lecture classes: The Professor will deliver lectures about the theoretical contents of the course during two-hour sessions. The presentations will be based on the different materials available at the Moodle platform.
Network teaching: All the tools available at the Moodle website (http://www.uam.es/moodle) will be used (uploading of teaching materials, utilization of work team strategies, wiki, blogs, e-mail, etc.).
Tutoring sessions: The professor can organize either individual or group tutoring sessions about particular topics and questions raised by students.
Online Seminars: After the lecturing period, online seminars between the Professor and the students will be arranged at the virtual classroom in order to discuss the results being obtained, the potential problems and difficulties in using the various methodologies as well as to supervise the preparation of the required reports.
Ordinary assessment
The knowledge acquired by the student will be evaluated along the course. The educational model to follow will emphasize a continuous effort and advance in training and learning.
The final student mark will be based on exercises that must be done during the course. The next criteria will be followed for assessment of student exercises:
- 60% from the student report.
- 30% from discussions between the student and professor in tutoring sessions and seminars.
- 10% attendance and participation in lectures.
Extraordinary assessment
The student will have to face a final exam, including both theory and practical exercises. The student mark will be obtained from:
- 70% from the final exam.
- 30% from the individual work.
Contact hours:
Theoretical lessons in classroom / virtual classroom .................... 20 hours
Seminars......................................................................... 15 hours
Independent study hours:
self-study or group study ...................................................... 40 hours
Preparation of seminars, assigned tasks and study........................ 20 hours
Elaboration of a memory based on the exercises proposed in class.... 30 hours
TOTAL (5 ECTS * 25 hours/ECTS)........................................... 125 hours
Recommendations for the study
-It is important to keep the study of the matter to the day.
-It is recommended to consult regularly the virtual classroom of the matter. The activities for delivery and continuous evaluation will be managed by means of the virtual classroom of the subject.