Mediaspace scheduled maintenance: Aug 25, 2026 07:00 - 12:00 AM. During this time, videos will be temporarily unavailable. Check status updates.

Lecture

Interatomic Potentials: Construction and Evaluation

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 construction of interatomic potentials as approximations to physical interactions between atoms, discussing the stability of atomic arrangements, mechanical properties, and chemical reactivity. It also delves into the technical details of evaluating these potentials on a computer, exploring various types of potentials such as bond potentials, non-bonded potentials, and many-body potentials.

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 (32)

Interatomic potential

Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.

Chemical bond

A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

Lazy evaluation

In programming language theory, lazy evaluation, or call-by-need, is an evaluation strategy which delays the evaluation of an expression until its value is needed (non-strict evaluation) and which also avoids repeated evaluations (by the use of sharing). The benefits of lazy evaluation include: The ability to define control flow (structures) as abstractions instead of primitives. The ability to define potentially infinite data structures. This allows for more straightforward implementation of some algorithms.

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Reactivity (chemistry)

In chemistry, reactivity is the impulse for which a chemical substance undergoes a chemical reaction, either by itself or with other materials, with an overall release of energy. Reactivity refers to: the chemical reactions of a single substance, the chemical reactions of two or more substances that interact with each other, the systematic study of sets of reactions of these two kinds, methodology that applies to the study of reactivity of chemicals of all kinds, experimental methods that are used to observe these processes theories to predict and to account for these processes.

Related lectures (27)

Chemical Bonds: Types and Properties

Covers different types of atomic and molecular bonds and their effects on material properties, including ionic, covalent, metallic, and intermolecular bonds.

Untitled

Atomic Structure: Chemistry and Energy of Life

Explores atomic structure, chemistry, and energy in biology, covering chemical bonds, periodic table, and hierarchical organization of matter.

Intermolecular Interactions: Energy Functions & Protein Structure

Explores empirical energy functions, bond potentials, van der Waals interactions, and Coulomb's law in molecular interactions.

Chemical Bonds: Types and Structures