COMPUTATIONAL METHOD IN CHEMISTRY: A PRIMER
cod. 1007135

Academic year 2023/24
3° year of course - Second semester
Professor
- Andrea LAPINI - Cristina SISSA
Academic discipline
Chimica fisica (CHIM/02)
Field
Attività formative affini o integrative
Type of training activity
Related/supplementary
48 hours
of face-to-face activities
6 credits
hub: PARMA
course unit
in ITALIAN

Learning objectives

Knowledge and understanding: the student will acquire basic skills needed to fruitfully use a computer to develop simple algorithms to the solution of problems of interest in chemistry.

Applying knowledge and understanding: the students will acquire basic information on PC architectre and operating systems. This knowledge will be the basis to acquire programming tools to be used then in the second module of this course.

Learning skills: the basic concept of algorithm will be underlined as a general tool to instruct a computer to perform a ordered series of operations as to reach the requested goals.

Prerequisites

- - -

Course unit content

Linux OS
Fortran Language
Numerical methods for application in chemistry

Full programme

PC architecture
Operating systems
Linux OS
Algorithm
Numerical differentiation
Numerical integration
Methods for root search

Bibliography

We will mainly use on-line manuals and tutorials , like, e.g., http://www.mrao.cam.ac.uk/~rachael/compphys/SelfStudyF95.

Teaching methods

48 hours of frontal lessons. The student will be offered (open source) software as to indivilly develope the proposed methods.

Assessment methods and criteria

Oral examination, with practical exercise

Other information

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