Sep 21, 2019   7:18 p.m. Matúš
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Course syllabus N400P8_4D - Programming in Quantum Chemistry (FCFT - 2019/2020 - post-graduate studies)


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University: Slovak University of Technology in Bratislava
Faculty: Faculty of Chemical and Food Technology
Course unit code: N400P8_4D
Course unit title: Programming in Quantum Chemistry
Mode of delivery, planned learning activities and teaching methods:
lecture2 hours weekly (on-site method)
laboratory/construction practice3 hours weekly (on-site method)

 
Credits allocated: 6
 
Recommended semester/trimester: Theoretical and Computational Chemistry - doctoral (semi-compulsory), 1. year
Level of study: 3.
Prerequisites for registration: none
 
Assesment methods:
The student must pass a written examination. The notation is defined by the currently valid study regulations at the Slovak University of Technology in Bratislava.
 
Learning outcomes of the course unit:
The student acquires the programming skills and practical experience with programming, mathematical and logical algorithms. She/he is able to create simple programs related to mathematical operations used in the quantum chemical calculations.
 
Course contents:
Oparating systems UNIX and Linux. Programming language FORTRAN. Program compilation. Conditions for the cycle (IF, IN). Output formats. Numerical differentiation and integration. Matrix calculus. LAPACK and BLAS libraries. Selected problems in quantum chemistry.
 
Recommended or required reading:
Basic:
LUKEŠ, V. -- LAURINC, V. -- ILČIN, M. -- KLEIN, E. Počítačové modelovanie molekúl: Metódy počítačovej chémie. Bratislava : Nakladateľstvo STU, 2011. 291 p. ISBN 978-80-227-3456-1.
DALÍK, J. -- DUDA, J. Numerická analýza a programování : Úlohy řešené v jazyku Fortran. Brno: Vysoké učení technické v Brně, 1984. 100 p.
VETTERLING, W T. Numerical Recipes: Example Book (FORTRAN. Cambridge : Cambridge University Press, 1992. 245 p. ISBN 0-521-43721-0.
PRESS, W H. -- VETTERLING, W T. -- FLANNERY, B P. -- TEUKOLSKY, S A. Numerical recipes example book. New York : Cambridge University Press, 1992. 325 p. ISBN 0-521-43720-2.
PRESS, W H. -- TEUKOLSKY, S A. -- VETTERLING, W T. -- FLANNERY, B P. Numerical Recipes in C/C++: The Art of Scientific Comoputing. Cambridge : Cambridge University Press, 2002. ISBN 0-521-75037-7.

 
Language of instruction: -- item not defined --
 
Notes:
 
Courses evaluation:
Assessed students in total: 2

PN
100,0 %0 %
Name of lecturer(s): prof. Ing. Vladimír Lukeš, DrSc. (person responsible for course) - slovak
 
Last modification: 12. 9. 2019
Supervisor: prof. Ing. Vladimír Lukeš, DrSc. and programme supervisor


Last modification made by Ing. Andrea Bujdáková on 09/12/2019.

Type of output: