An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract 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, i... Title of program: wannier90 Catalogue Id: AEAK_v2_0 Nature of problem Obtaining maximally-localised Wannier functions [2] from a set of Bloch energy bands that may or may not be entangled, and using these Wannier functions to calculate electronic properties of materials. Versions of this program held in the CPC repository in Mendeley Data AEAK_v1_0; wannier90; 10.1016/j.cpc.2007.11.016 AEAK_v2_0; wannier90; 10.1016/j.cpc.2014.05.003

本程序源自贝尔法斯特女王大学（Queen's University Belfast）馆藏的CPC程序库（1969-2018年）。
摘要：wannier90是一款用于从一组布洛赫能量能带（Bloch energy bands，可与其他能带相连或发生能带混合）计算极大局域化瓦尼尔函数（maximally-localised Wannier functions, MLWFs）的程序。该理论框架通过最小化实空间中MLWF的总展宽来实现计算，优化过程在每个k点（k-point）处描述布洛赫能带旋转的幺正矩阵（unitary matrices）所构成的空间中完成。因此，wannier90与底层计算中用于获取布洛赫态（Bloch states）的基组（basis set）无关。
程序名称：wannier90
目录编号：AEAK_v2_0
问题本质：从一组可纠缠或未纠缠的布洛赫能量能带中获取极大局域化瓦尼尔函数[2]，并利用这些瓦尼尔函数计算材料的电子性质。
Mendeley数据的CPC资源库中留存的该程序版本：
AEAK_v1_0; wannier90; 10.1016/j.cpc.2007.11.016
AEAK_v2_0; wannier90; 10.1016/j.cpc.2014.05.003