Lecture

Atomic scale structures: Representing atoms on a computer

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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 representation of atomic structures on a computer, including atomic positions, atom types, and storage formats like .xyz files. It introduces exercises based on Jupyter notebooks and discusses periodic and non-periodic systems.

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)

Periodic point

In mathematics, in the study of iterated functions and dynamical systems, a periodic point of a function is a point which the system returns to after a certain number of function iterations or a certain amount of time. Given a mapping f from a set X into itself, a point x in X is called periodic point if there exists an n so that where f_n is the nth iterate of f. The smallest positive integer n satisfying the above is called the prime period or least period of the point x.

Group (periodic table)

In chemistry, a group (also known as a family) is a column of elements in the periodic table of the chemical elements. There are 18 numbered groups in the periodic table; the 14 f-block columns, between groups 2 and 3, are not numbered. The elements in a group have similar physical or chemical characteristics of the outermost electron shells of their atoms (i.e., the same core charge), because most chemical properties are dominated by the orbital location of the outermost electron.

Computer

A computer is a machine that can be programmed to carry out sequences of arithmetic or logical operations (computation) automatically. Modern digital electronic computers can perform generic sets of operations known as programs. These programs enable computers to perform a wide range of tasks. A computer system is a nominally complete computer that includes the hardware, operating system (main software), and peripheral equipment needed and used for full operation.

Computer animation

Computer animation is the process used for digitally generating animations. The more general term (CGI) encompasses both static scenes (s) and dynamic images (s), while computer animation refers to moving images. Modern computer animation usually uses 3D computer graphics to generate a three-dimensional picture. The target of the animation is sometimes the computer itself, while other times it is film. Computer animation is essentially a digital successor to stop motion techniques, but using 3D models, and traditional animation techniques using frame-by-frame animation of 2D illustrations.

Computer hardware

Computer hardware includes the physical parts of a computer, such as the case, central processing unit (CPU), random access memory (RAM), monitor, mouse, keyboard, computer data storage, graphics card, sound card, speakers and motherboard. By contrast, software is the set of instructions that can be stored and run by hardware. Hardware is so-termed because it is "hard" or rigid with respect to changes, whereas software is "soft" because it is easy to change. Hardware is typically directed by the software to execute any command or instruction.

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