CCP on Computational Magnetism

CCP 论计算磁学

• 批准号: EP/M022668/1
• 负责人: Julie Staunton
• 金额: $ 25.87万
• 依托单位: Science and Technology Facilities Council
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2015
• 资助国家: 英国
• 起止时间: 2015 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FM022668%2F1
• 关键词: CCP; Computational; Magnetism

CCP-mag is a newly proposed Collaborative Computational Project, which brings together UK researchers in the field of magnetism. Magnetic phenomena are technologically highly relevant, and have applications, ranging from magnetic storage in computers, over strong permanent magnets, as used in wind driven generators, to magnetic cooling devices, which could replace current refrigerators by more energy efficient ones, or magnetic sensors.A full understanding of these complex phenomena, which could lead to the development of novel materials, requires a simultaneous understanding of different aspects of magnetism, starting from the microscopic, quantum mechanic phenomena, giving rise to magnetism in the first place, to geometrical effects of electromagnetism, which are relevant at larger length scales. The UK already has very strong groups, working on different facets of magnetism and using different techniques to study magnetic phenomena.The main emphasis of this CCP-mag network is on a multi-scale description of magnetic materials, and on methods and codes used by experimentalists to analyse and interpret their measurements. The aim is to combine the present expertise, and bring the groups together to tackle the complex phenomena simultaneously on different length scales. To this end, we will interface the existing codes, such that they can exchange data in an easy way, to provide new ways of calculations, which previously would be very difficult to perform.

CCP-mag是一个新提出的协作计算项目，它汇集了英国磁学领域的研究人员。磁现象在技术上是高度相关的，并有应用，从计算机中的磁存储，到风力发电机中使用的强永磁体，到磁冷却装置，可以用更节能的装置或磁传感器取代目前的冰箱。对这些复杂现象的充分理解，可能会导致新材料的发展，需要同时理解磁性的不同方面，从微观的量子力学现象开始，首先产生磁性，到电磁的几何效应，这与更大的长度尺度有关。英国已经有了非常强大的团队，致力于研究磁学的不同方面，并使用不同的技术来研究磁现象。这个ccp -磁网络的主要重点是磁性材料的多尺度描述，以及实验学家用来分析和解释其测量结果的方法和代码。目的是结合现有的专业知识，并将小组聚集在一起，同时在不同的长度尺度上处理复杂的现象。为此，我们将对现有代码进行接口，使它们能够以一种简单的方式交换数据，从而提供新的计算方法，这在以前是非常难以执行的。

项目成果

The CECAM electronic structure library and the modular software development paradigm.

• DOI: 10.1063/5.0012901
• 发表时间: 2020-05
• 期刊: The Journal of chemical physics
• 作者: Micael J. T. Oliveira;Nick R. Papior;Y. Pouillon;V. Blum;E. Artacho;D. Caliste;Fabiano Corsetti;Stefano de Gironcoli;A. Elena;Alberto García;V. García-Suárez;L. Genovese;W. Huhn;G. Huhs;S. Kokott;E. Kucukbenli;A. H. Larsen;A. Lazzaro;I. Lebedeva;Yingzhou Li;D. López-Durán;P. López-Tarifa;Martin Luders;M. Marques;J. Minár;S. Mohr;A. Mostofi;A. O'Cais;M. Payne;T. Ruh;Daniel G. A. Smith;J. Soler;David A. Strubbe;N. Tancogne-Dejean;D. Tildesley;M. Torrent;V. Yu

Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats

• DOI: 10.1038/s41524-017-0048-5
• 发表时间: 2017-11-06
• 期刊: NPJ COMPUTATIONAL MATERIALS
• 影响因子: 9.7
• 作者: Ghiringhelli, Luca M.;Carbogno, Christian;Scheffler, Matthias
• 通讯作者: Scheffler, Matthias

Complex Magnetism of Lanthanide Intermetallics and the Role of their Valence Electrons: Ab Initio Theory and Experiment

镧系金属间化合物的复杂磁性及其价电子的作用：从头算理论与实验

• DOI: 10.1103/physrevlett.115.207201
• 发表时间: 2015
• 期刊: Physical Review Letters
• 影响因子: 8.6
• 作者: Petit L