New methods for ab initio modelling of fast ion conduction

该项目将涉及在entos模拟代码中开发周期性紧密结合、密度泛函和量子嵌入方法。应用，首先使用更标准的密度泛函方法，然后使用这些新方法，应该允许研究更大的单位电池，将在重要的快速离子导体（例如，Ba2ScHO3, Sr2Fe2O5, Ba2In2O5）中的离子传导。现在有越来越多的证据表明，协调、合作的运动比迄今为止所认识到的要重要得多。分子动力学研究将揭示不同离子的迁移性；与此同时，对能量格局中的局部极小值及其之间的过渡状态的详细探索将揭示协同运动的细节以及离子局部环境的至关重要性。这项工作的开发部分将涉及与加州理工学院的合作，以及与奥斯陆大学的应用。

The project will involve development of periodic tight-binding, density functional, and quantum embedding methods in the entos simulation code. Applications, at first using more standard density functional methods, and then later using these new methods that should allow studies of much larger unit cells, will be to ionic conduction in important fast ion conductors (e.g., Ba2ScHO3, Sr2Fe2O5, Ba2In2O5). There is now increasing evidence that concerted, cooperative motion is much more important than has hitherto been realised. Molecular dynamics studies will reveal the mobilities of the different ions; in parallel, detailed exploration of local minima in the energy landscape and the transition states between them will reveal the details of the cooperative movements and the crucial importance of the local environment of the ions. This development part of the work will involve collaboration with Caltech, and the applications with the University of Oslo.