Lecture

Molecular dynamics: Integrating Newton's equations

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In course

MSE-305: Introduction to atomic-scale modeling

This course provides an introduction to the modeling of matter at the atomic scale, using interactive Jupyter notebooks to see several of the core concepts of materials science in action. ...

Description

This lecture covers the basics of molecular dynamics, focusing on integrating Newton's equations to make atoms move according to interatomic forces. It also discusses classical mechanics, Hamilton's equations, and the Hamiltonian. The lecture explores different integrators, such as Forward Euler and Velocity Verlet, and their implications in simulating materials. Additionally, it delves into thermal fluctuations, Debye-Waller factor, lattice vibrations, and perturbations in materials simulation. The instructor explains the concept of constant temperature, periodicity, and the modulation of diffraction peaks, as well as temperature ramps and melting processes.

Instructor

Michele Ceriotti

Michele Ceriotti received his Ph.D. in Physics from ETH Zürich in 2010. He spent three years in Oxford as a Junior Research Fellow at Merton College. Since 2013 he leads the laboratory for Computational Science and Modeling in the Institute of Materials at EPFL. His research revolves around the atomic-scale modelling of materials, based on the sampling of quantum and thermal fluctuations and on the use of machine learning to predict and rationalize structure-property relations. He has been awarded the IBM Research Forschungspreis in 2010, the Volker Heine Young Investigator Award in 2013, an ERC Starting Grant in 2016, and the IUPAP C10 Young Scientist Prize in 2018.

Official source

Related concepts (29)

Classical mechanics

Classical mechanics is a physical theory describing the motion of macroscopic objects, from projectiles to parts of machinery and astronomical objects, such as spacecraft, planets, stars, and galaxies. For objects governed by classical mechanics, if the present state is known, it is possible to predict how it will move in the future (determinism), and how it has moved in the past (reversibility). The "classical" in "classical mechanics" does not refer classical antiquity, as it might in, say, classical architecture.

Newton's laws of motion

Newton's laws of motion are three basic laws of classical mechanics that describe the relationship between the motion of an object and the forces acting on it. These laws can be paraphrased as follows: A body remains at rest, or in motion at a constant speed in a straight line, unless acted upon by a force. When a body is acted upon by a force, the time rate of change of its momentum equals the force. If two bodies exert forces on each other, these forces have the same magnitude but opposite directions.

Hamiltonian mechanics

Hamiltonian mechanics emerged in 1833 as a reformulation of Lagrangian mechanics. Introduced by Sir William Rowan Hamilton, Hamiltonian mechanics replaces (generalized) velocities used in Lagrangian mechanics with (generalized) momenta. Both theories provide interpretations of classical mechanics and describe the same physical phenomena. Hamiltonian mechanics has a close relationship with geometry (notably, symplectic geometry and Poisson structures) and serves as a link between classical and quantum mechanics.

Thermal fluctuations

In statistical mechanics, thermal fluctuations are random deviations of an atomic system from its average state, that occur in a system at equilibrium. All thermal fluctuations become larger and more frequent as the temperature increases, and likewise they decrease as temperature approaches absolute zero. Thermal fluctuations are a basic manifestation of the temperature of systems: A system at nonzero temperature does not stay in its equilibrium microscopic state, but instead randomly samples all possible states, with probabilities given by the Boltzmann distribution.

Thermodynamic temperature

Thermodynamic temperature is a quantity defined in thermodynamics as distinct from kinetic theory or statistical mechanics. Historically, thermodynamic temperature was defined by Lord Kelvin in terms of a macroscopic relation between thermodynamic work and heat transfer as defined in thermodynamics, but the kelvin was redefined by international agreement in 2019 in terms of phenomena that are now understood as manifestations of the kinetic energy of free motion of microscopic particles such as atoms, molecules, and electrons.

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