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Lecture

Nosé-Hoover Thermostats: Real vs Virtual Variables

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 (17)

Equations of motion

In physics, equations of motion are equations that describe the behavior of a physical system in terms of its motion as a function of time. More specifically, the equations of motion describe the behavior of a physical system as a set of mathematical functions in terms of dynamic variables. These variables are usually spatial coordinates and time, but may include momentum components. The most general choice are generalized coordinates which can be any convenient variables characteristic of the physical system.

Moment of inertia

The moment of inertia, otherwise known as the mass moment of inertia, angular mass, second moment of mass, or most accurately, rotational inertia, of a rigid body is a quantity that determines the torque needed for a desired angular acceleration about a rotational axis, akin to how mass determines the force needed for a desired acceleration. It depends on the body's mass distribution and the axis chosen, with larger moments requiring more torque to change the body's rate of rotation.

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.

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