84639 - ABILITA' INFORMATICHE PER LA CHIMICA

Course Unit Page

Academic Year 2018/2019

Learning outcomes

At the end of the course, the student will have the fundamental knowledge about computers' components and how they work. The student will be able to write simple program in Fortran and to understand the basic working of other commonly used programming languages. He will know how to use the Unix/Linux environment and how to write simple scripts. Moreover, he will get acquainted with the use of programs routinely used for molecular computations, for data analysis and for molecular visualization.

Course contents

  • Introduction to computer architecture, basic components, memory and computers' inner working. Introduction to programming languages, compilation and program execution.
  • Binary and hexadecimal number systems. Introduction to fundamental data types (bit, byte, word, dword e qword) and to floating point representation. Introduction to internal file structures.
  • Programming languages fundamentals, variable declaration, control flow statements (if-then-else), do cycles, fundamental data structures (mono and bidimensional arrays, vectors, matrices), functions.
  • Introduction to Fortran programming language: intrinsic functions, compilation and execution of simple programs.
  • Introduction to Python programming and to the freeware chemical software.
  • Design and development of simple Fortran programs and Pyhton scripts applied to: least squares regression, numerical integration, vectors and matrices multiplication, statistical data analysis.

Readings/Bibliography

Lecture notes will be available for download. No supplementary textbook will be needed. Interesting reference books will be suggested during the course.

Teaching methods

Lectures with multimedia support. Slides will be available for download. The course includes a period of practical exercises in the classroom and two afternoon computer lab sessions.

Assessment methods

The learning assessment implies a written examination. During the examination the use of books, notes or other electronic media is strictly forbidden. The written examination is composed of 5 questions and/or exercises pertaining to all topics of the course program. A maximum of 6 points is given to each questions. To achieve the top score, a student must correctly solve all the assigned exercises.

Teaching tools

Multimedia supported lectures. Lecture notes will be available for download.

Office hours

See the website of Marco Lombardo