Fermionic Molecular Dynamics simulations of quantum systems

In the last few decades, molecular dynamics computer simulations have become increasingly important to unravel and understand the mechanisms of (bio)molecular processes, significant for a myriad of pharmaceutical and/or industrial applications. Although these molecular systems should be considered on the microscopic quantum mechanical level, they are typically approximated by the macroscopic Newtonian laws because of fundamental computational limitations. Fortunately, whenever the quantum system is sufficiently large and close to equilibrium, the laws of thermodynamics become also applicable as they rely on statistical averaging procedures. In the present Mitacs Globalink project, we aim to investigate commonly accepted thermodynamical principles at a rigorous quantum level. We will develop and employ electronic Fermionic Molecular Dynamics (eFMD) simulations on a model electron gas to analyse quantum effects on the 2nd law of thermodynamics, stating that entropy (a measure of disorder in the system) should always increase over time.

Faculty Supervisor:

Stijn De Baerdemacker

Student:

Partner:

Ghent University

Discipline:

Physics

Sector:

Education

University:

University of New Brunswick

Program: