THREE-DIMENSIONAL MODELING

Course objectives

The course is oriented to give the suitable tools aimed to implement and use molecular dynamics common algorithms and codes (both classical and quantum based) to sample the phase space of many-body systems either with deterministic (molecular dynamics) and random (Metropolis MonteCarlo) methods. Special attention will be devoted to data production and their critical analysis. The course is oriented only to the students who have given the “Atomistic Simulation” exam that includes all the theoretical arguments needed to attend the laboratory. Hence some important practical aspects both technical (operative systems, working environments, software tools, programming languages) and theoretical, such as the most common algorithms and programming schemes, will be discussed.

Channel 1
GIUSEPPE ZOLLO Lecturers' profile

Program - Frequency - Exams

Course program
Fundamentals of scientific computation Working environments: Linux, MacOsX, Unix Finite difference operators: usage in Molecular Dynamic and MonteCarlo Metropolis Montecarlo: practical implementation of a simple simulation code Molecular Dynamics: practical implementation of a simple simulation code Molecular dynamics packages: usage for materials in nanoscience Molecular dynamics packages: usage for studying bio-systems Semi-empirical quantum approaches First Principles calculations based on the Density Functional Theory: some case studies and the usage of key parameters and features such as the energy cut-off, k-point sampling in the first Brillouin zone, pseudopotentials, etc..
Books
material provided by the teacher
GIUSEPPE ZOLLO Lecturers' profile

Program - Frequency - Exams

Course program
Fundamentals of scientific computation Working environments: Linux, MacOsX, Unix Finite difference operators: usage in Molecular Dynamic and MonteCarlo Metropolis Montecarlo: practical implementation of a simple simulation code Molecular Dynamics: practical implementation of a simple simulation code Molecular dynamics packages: usage for materials in nanoscience Molecular dynamics packages: usage for studying bio-systems Semi-empirical quantum approaches First Principles calculations based on the Density Functional Theory: some case studies and the usage of key parameters and features such as the energy cut-off, k-point sampling in the first Brillouin zone, pseudopotentials, etc..
Books
material provided by the teacher
  • Academic year2025/2026
  • CourseNanotechnology Engineering
  • CurriculumNanotechnology Engineering
  • Year2nd year
  • Semester2nd semester
  • SSDFIS/01
  • CFU3