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Regensburg 2019 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 2: Microstructure of Thin Films / Crystal Structure

KFM 2.2: Vortrag

Montag, 1. April 2019, 09:50–10:10, PHY 5.0.20

Introducing Caesar: Ab Initio Modelling of the Properties of Materials over Large Temperature Ranges — •Mark Johnson and Richard Needs — Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, United Kingdom

Caesar is a new code which is capable of modelling crystalline materials across most of the temperature range at which they remain crystalline. Caesar aims to provide calculations at ab inito accuracies whilst being fast enough, and autonomous enough, to be used as part of high-throughput methods such as structure searching.

Caesar can be interfaced with any electronic structure code, which is used as an engine to map out the nuclear energy landscape under the Born-Oppenheimer approximation. Nuclear motion in this landscape is modelled under the formalism of coupled anharmonic phonons, using vibrational self-consistent field theory and related methods. This allows for behaviour over a range of temperatures to be calculated from a single mapping of the energy landscape, and for the simulation of materials which are dynamically unstable under the harmonic approximation.

This talk will highlight advances to vibrational methods made in the development of Caesar, focussing on the exploitation of symmetry to accelerate the calculation and improve its accuracy. The talk will also present an overview of the current and future applications of the code, including work employing CASTEP as the engine used to predict the phase diagrams of elemental systems from first principles.

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