EPFL Switzerland
报告摘要：
Over the last two decades, Wannier functions (WFs) in materials simulations have grown from a rather niche tool to a mainstream approach, enabling researchers to gain deeper insights into the electronic properties of complex materials. WFs can be used to understand chemical bonding, to characterize electric polarization, magnetization, and topology, and as an optimal basis set, providing accurate interpolations in reciprocal space or large-scale Hamiltonians in real space. In particular, WFs are broadly used to calculate topological invariants and transport coefficients, such as anomalous Hall conductivity, spin Hall conductivity, bulk photovoltaic effect, and others.
In this talk, I will overview the applications and the ecosystem of codes that have been developed around WFs by various research groups (Wannier90, WannierTools, WannierBerri, EPW, etc.). I will also discuss the challenges of the current Wannier software, such as preservation of symmetries and automation, and how we are working to solve them within the WannierBerri code.
References:
1.N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, "Maximally localized Wannier functions: Theory and applications," Rev. Mod. Phys. 84, 1419 (2012).
2. Wannier-function software ecosystem for materials simulations Antimo Marrazzo, et al, Rev. Mod. Phys. 96, 045008 (2024)
报告人简介：
Stepan Tsirkin did his PhD in Tomsk, Russia in 2010. After that he has worked in San Sebastián (Basque country, Spain) in the University of Zurich, than back in San Sebastian, and now he is a postdoc at EPFL Switzerland again. Over the last decade he works in the fields of topological materials and Wannier inteerpolation. He has developed several widely used open-source software packages, including WannierBerri , IrRep and banduppy, and also a contributor to the popular Wannier90 code. In particular, he focuses on the applications of Wannier functions for computations of transport properties of materials, such as anomalous Hall conductivity, spin Hall conductivity, and other related phenomena.
邀 请 人：吴泉生 特聘研究员
联 系 人：王慧颖 why@iphy.ac.cn
报告地点：怀柔园区MA楼505会议室
腾讯会议：711-623-734
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