Details

Autor(en) / Beteiligte

• Louie, Steven G.
• Chan, Yang-Hao
• da Jornada, Felipe H.
• Li, Zhenglu
• Qiu, Diana Y.

Titel

Discovering and understanding materials through computation

Ist Teil von

• Nature materials, 2021-06, Vol.20 (6), p.728-735

Ort / Verlag

London: Nature Publishing Group

Erscheinungsjahr

2021

Quelle

Nature_系列刊

Beschreibungen/Notizen

• Materials modelling and design using computational quantum and classical approaches is by now well established as an essential pillar in condensed matter physics, chemistry and materials science research, in addition to experiments and analytical theories. The past few decades have witnessed tremendous advances in methodology development and applications to understand and predict the ground-state, excited-state and dynamical properties of materials, ranging from molecules to nanoscopic/mesoscopic materials to bulk and reduced-dimensional systems. This issue of Nature Materials presents four in-depth Review Articles on the field. This Perspective aims to give a brief overview of the progress, as well as provide some comments on future challenges and opportunities. We envision that increasingly powerful and versatile computational approaches, coupled with new conceptual understandings and the growth of techniques such as machine learning, will play a guiding role in the future search and discovery of materials for science and technology.This Perspective provides an overview of the different approaches used to understand the behaviour of materials at different length scales and timescales through computation, and outlines future challenges in the description of complex systems or ultrafast non-equilibrium behaviour.