THREE-DIMENSIONAL MODELING
Course objectives
This module is aimed to illustrate the deterministic methods, based on the integration of the canonical equations of motion, employed to sample the statistical phase space. The main observables will be examined, both configurational and dynamical and special attention will be devoted to the techniques needed for sampling the canonical ensemble and to the most common force fields for both hard and soft matter.
Channel 1
GIUSEPPE ZOLLO
Lecturers' profile
Program - Frequency - Exams
Course program
) Classical Molecular Dynamics
Equilibration and initialization; integrators: Verlet, Velocity Verlet, Gear Predictor –Corrector etc; the Verlet list; Lyapunov instability. Observables. Temperature, pressure and the Virial Theorem; energy conservation; structural observables: the Radial Distribution Function; Diffusion: the Green-Kubo formula; Molecular Dynamics in the canonical ensamble: the fluctuation of temperature; Thermostats: velocity rescaling; Andersen; the Nosè-Hoover thermostat. Barostats.
) Potenziali classici
Fitting procedures; two bodies potentials; many-bodies potentials;Potentials for metals, semiconductors and soft-matter.
Books
Class notes and textbook from the teacher.
a deeper understanding from:
-) third and fourth chapters Frenkel-Smit “Understanding Molecular Simulation”; Academic Press; Allen; Tildsley “Computer Simulation of Liquids”; Ed. Oxford Science;
-) fifth chapter: F: Ercolessi “A molecular dynamics primer”
WWW: http://www.fisica.uniud.it/~ercolessi/
- Academic year2025/2026
- CourseNanotechnology Engineering
- CurriculumNanotechnology Engineering
- Year2nd year
- Semester1st semester
- SSDFIS/01
- CFU3