An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
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DOI：
10.1016/j.cpc.2014.05.003
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发表时间：
2014-08-01
影响因子：
6.3
通讯作者：
Marzari, Nicola
中科院分区：
文献类型：
--
作者：
Mostofi, Arash A.;Yates, Jonathan R.;Marzari, Nicola
Wannier90是一个程序，用于从一组布洛赫能带计算最大局域Wannier函数(MLWF)，这些布洛赫能带可能连接或不连接到其他带或与其他带混合。这种形式主义通过最小化MLWF在真实空间中的总传播来发挥作用。这是在描述每个k点处Bloch带的旋转的酉矩阵的空间中完成的。因此，wannier90与基础计算中用于获得Bloch态的基组无关。因此，它可以直接连接到任何电子结构代码。MLWF的局域性可以用来计算能带结构、态密度和费米面，计算量不大。此外，Wannier90能够输出MLWF用于可视化和其他后处理目的。Wannier函数已经在广泛的应用中使用。其中包括对真实空间中化学键的分析；通过现代极化理论计算介电性质；以及作为构建大规模系统模型哈密顿量的准确和最小基组，用于线性尺度量子蒙特卡罗计算，以及用于有效计算材料性质，如反常霍尔系数。我们在这里介绍了Wannier90的更新版本Wannier90 2.0，包括微小的错误修复和并行(MPI)执行，用于带结构内插和属性的计算，如态密度、Berry曲率和轨道磁化。Wannier90可以在http://www.wannier.orgi.提供的GNU通用公共许可证下免费获得
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWFs in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWFs can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, wannier90 is able to output MLWFs for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. We present here an updated version of wannier90, wannier90 2.0, including minor bug fixes and parallel (MPI) execution for band-structure interpolation and the calculation of properties such as density of states, Berry curvature and orbital magnetisation. wannier90 is freely available under the GNU General Public License from http://www.wannier.orgi.