Lecture

Nosé-Hoover Thermostats: Real vs Virtual Variables

Graph Chat

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

In course

PHYS-403: Computer simulation of physical systems I

The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. ...

Description

This lecture covers the concept of Nosé-Hoover thermostats, focusing on the distinction between real and virtual variables, the equations of motion, time averages, and the setting of the inertia parameter Q. It also discusses the transformation of equations, distribution of velocities, and mean square displacement for various Q values.

Instructor

Alfredo Pasquarello

Alfredo Pasquarello studied physics at the Scuola Normale Superiore of Pisa and at the University of Pisa, obtaining their respective degrees in 1986. He obtained a doctoral degree at the EPFL in 1991 with a thesis on Multiphoton Transitions in Solids . Then, he moved to Bell Laboratories at Murray Hill (New Jersey), where he carried out postdoctoral research on the magnetic properties of carbon fullerenes. In 1993, he joined the Institute for Numerical Research in the Physics of Materials (IRRMA), where his activity involved first-principles simulation methods. In 1998, he was awarded the EPFL Latsis Prize for his research work on disordered silica materials. Succeeding in grant programs of the Swiss National Science Foundation, he then set up his own research group at IRRMA. In July 2003, he is appointed Professor in Theoretical Condensed Matter Physics at EPFL. Currently, he leads the Chair of Atomic Scale Simulation.

Official source

Related concepts (23)

Function of a real variable

In mathematical analysis, and applications in geometry, applied mathematics, engineering, and natural sciences, a function of a real variable is a function whose domain is the real numbers , or a subset of that contains an interval of positive length. Most real functions that are considered and studied are differentiable in some interval. The most widely considered such functions are the real functions, which are the real-valued functions of a real variable, that is, the functions of a real variable whose codomain is the set of real numbers.

Function of several real variables

In mathematical analysis and its applications, a function of several real variables or real multivariate function is a function with more than one argument, with all arguments being real variables. This concept extends the idea of a function of a real variable to several variables. The "input" variables take real values, while the "output", also called the "value of the function", may be real or complex.

Euler's equations (rigid body dynamics)

In classical mechanics, Euler's rotation equations are a vectorial quasilinear first-order ordinary differential equation describing the rotation of a rigid body, using a rotating reference frame with angular velocity ω whose axes are fixed to the body. Their general vector form is where M is the applied torques and I is the inertia matrix. The vector is the angular acceleration. Again, note that all quantities are defined in the rotating reference frame.

Poinsot's ellipsoid

In classical mechanics, Poinsot's construction (after Louis Poinsot) is a geometrical method for visualizing the torque-free motion of a rotating rigid body, that is, the motion of a rigid body on which no external forces are acting. This motion has four constants: the kinetic energy of the body and the three components of the angular momentum, expressed with respect to an inertial laboratory frame. The angular velocity vector of the rigid rotor is not constant, but satisfies Euler's equations.

Real analysis

In mathematics, the branch of real analysis studies the behavior of real numbers, sequences and series of real numbers, and real functions. Some particular properties of real-valued sequences and functions that real analysis studies include convergence, limits, continuity, smoothness, differentiability and integrability. Real analysis is distinguished from complex analysis, which deals with the study of complex numbers and their functions.

Related lectures (60)

Kinetic Energy of a Solid

Covers the kinetic energy of a solid and its movement and rotation.

Nosé-Hoover Thermostats: Equations and Time Averages

Explores Nosé-Hoover thermostats, time averages, equations of motion, and variable transformations.

Angular Momentum Theorem: Dynamics of Solid

Explores the angular momentum theorem and dynamics of solids with fixed axes, including the physical pendulum and vector components of angular momentum.

Physics 1: Non-Deformable Solids and Mathematical Constraints

Explores mathematical constraints for non-deformable solids and dynamic movements in physics.

Gyroscopes and Harmonic Motion