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所藏 CPC 程序库（1969-2018）。

摘要：本文提出 TRIQS/DFTTools 软件包，该软件包基于 TRIQS 库构建，旨在将此工具箱与基于密度泛函理论（DFT）的现实材料计算相连接。特别是，TRIQS/DFTTools 与 TRIQS 结合使用，可高效实现 DFT 加动力学平均场理论（DMFT）的计算。该软件包提供构建 Wannier 函数的工具和方法，并在该基组中执行 DMFT 自洽循环。此外，还提供了后处理工具，例如能带结构分析等。

程序名称：TRIQS/DFTTools
目录编号：AFAF_v1_0

问题性质：从零开始建立用于描述关联系统最新方法的初始全量子描述需要大量的代码开发。为了使这些计算对更广泛的科研群体成为可能，迫切需要高级方法，以便以模块化和高效的方式构建 DFT+DMFT 计算。

Mendeley 数据库中 CPC 存档的版本：AFAF_v1_0; TRIQS/DFTTools; 10.1016/j.cpc.2016.03.014