Publication

Electronic-structure methods for materials design

Nicola Marzari, Andrea Ferretti
2021
Reviews

Abstract

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design materials.

Official source

https://infoscience.epfl.ch/entities/publication/748080d1-8a1f-4f59-95b0-6a1a3efebbb4

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Nicola Marzari, Andrea Ferretti
2021
Reviews

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/748080d1-8a1f-4f59-95b0-6a1a3efebbb4

About this result

Related concepts (26)

Materials science

Materials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering.

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Material is a substance or mixture of substances that constitutes an object. Materials can be pure or impure, living or non-living matter. Materials can be classified on the basis of their physical and chemical properties, or on their geological origin or biological function. Materials science is the study of materials, their properties and their applications. Raw materials can be processed in different ways to influence their properties, by purification, shaping or the introduction of other materials.

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