COMPUTATIONAL METHOD IN CHEMISTRY: A PRIMER
Learning outcomes of the course unit
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.
Course contents summary
Numerical methods for application in chemistry
Introduction to Python
Methods for root search
Ordinary least square
Ordinary differential equation
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