Unit THEORETICAL METHODS FOR MOLECULAR DYNAMICS

Course
Chemical sciences
Study-unit Code
GP004037
Curriculum
In all curricula
Teacher
Andrea Lombardi
Teachers
  • Andrea Lombardi
Hours
  • 42 ore - Andrea Lombardi
CFU
6
Course Regulation
Coorte 2021
Offered
2022/23
Learning activities
Affine/integrativa
Area
Attività formative affini o integrative
Academic discipline
CHIM/03
Type of study-unit
Opzionale (Optional)
Type of learning activities
Attività formativa monodisciplinare
Language of instruction
English
Contents
The course provides the background knowledge of methods of molecular dynamics.
Survey of classical mechanics. Coordinate systems.
Potential energy landscapes. Microcanonical and canonical molecular dynamics simulations.
Collision dynamics
Reference texts
Lecture notes and references will be provided by the teacher
Educational objectives
Background knowledges of basic and advanced methods and mathematical and computational tools of molecular dynamics,
from classical (many-body) and quantum (few-body) viewpoints. Practical sessions will be dedicated to parctical applications
Prerequisites
The background knowledge acquired in the courses of Physycs, Mathematics and "Fondamenti di Chimica Quantistica" are required for a successful completion of the course
Teaching methods
Lectures covering all the arguments of the course. Practical sessions will be carried out on the main arguments of the course, using laptop computers
Other information
Period: October-December 2022.
Where: Library room, third floor of the Dipartimento di Chimica Biologia e Biotecnologie, Via Elce di Sotto 8
Learning verification modality
Seminar presentation (lasting approximately 30/40 minutes) about one of the arguments of the syllabus and questions.
For information about support to students with disabilities see http://www.unipg.it/disabilita-e-dsa
Extended program
Survey of classical mechanics for molecular dynamics. Coordinate systems. Normal modes.
Potential energy landscapes of clusters and complex molecules. Zero-gradient points and their
classification and representation. Hessian matrix. Steepest descent pathways.
Microcanonical and canonical molecular dynamics simulations.
Collision dynamics: classical and quantum approaches. Reactive collision dynamics: coordinates
and basis sets. Laboratory sessions
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