TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient implementation of DFT plus dynamical mean-field theory (DMFT) calculations. It supplies tools and methods to construct Wannier functions and to perform the DMFT self-consistency cycle in this basis set. Post-processing tools, such as band-st... Title of program: TRIQS/DFTTools Catalogue Id: AFAF_v1_0 Nature of problem Setting up state-of-the-art methods for an ab initio description of correlated systems from scratch requires a lot of code development. In order to make these calculations possible for a larger community there is need for high-level methods that allow the construction of DFT+DMFT calculations in a modular and efficient way. Versions of this program held in the CPC repository in Mendeley Data AFAF_v1_0; TRIQS/DFTTools; 10.1016/j.cpc.2016.03.014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） 摘要 我们介绍了TRIQS/DFTTools软件包，这是一款基于TRIQS库的应用程序，可将该工具箱与基于密度泛函理论（Density Functional Theory, DFT）的真实材料计算相结合。具体而言，TRIQS/DFTTools配合TRIQS库可高效实现密度泛函理论+动力学平均场理论（Dynamical Mean-Field Theory, DMFT）的计算流程。该软件包提供了构建万尼尔函数（Wannier functions）的工具与方法，可在此基组下完成DMFT自洽循环计算，并配备能带结构等后处理工具…… 程序名称：TRIQS/DFTTools 目录编号：AFAF_v1_0 核心问题 从零开始搭建用于从头算（ab initio）描述关联电子体系的前沿方法，需要开展大量代码开发工作。为了让更广泛的科研群体能够开展此类计算，亟需开发可模块化、高效构建DFT+DMFT计算流程的高层级方法。 Mendeley数据平台的CPC程序库中收录的本程序版本：AFAF_v1_0；TRIQS/DFTTools；10.1016/j.cpc.2016.03.014