Recent developments in the ABINIT software package
Recent developments in the ABINIT software package
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ABINIT 软件包的最新发展
DOI：
10.1016/j.cpc.2016.04.003
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发表时间：
2016-08-01
影响因子：
6.3
通讯作者：
Zwanziger, J. W.
中科院分区：
文献类型：
--
作者：
Gonze, X.;Jollet, F.;Zwanziger, J. W.
ABINIT是一个软件包，其主程序允许人们在密度泛函理论（DFT），多体微扰理论（GW近似和Bethe Salpeter方程）和动态平均场理论（DMFT）中找到由电子和原子核（分子和周期性固体）组成的系统的总能量，电荷密度，电子结构和许多其他属性。ABINIT还允许根据DFT力和应力优化几何形状，使用这些力进行分子动力学模拟，并生成动力学矩阵，Born有效电荷和介电张量。本文件旨在描述自2009年以来开发的ABINIT新功能。它涵盖了ABINIT代码中的物理和技术开发，以及ABINIT包中提供的开发。相关的参考资料，输入变量，测试和教程的发展进行了描述。(C)2016爱思唯尔B.V.保留所有权利。
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT), Many-Body Perturbation Theory (GW approximation and Bethe Salpeter equation) and Dynamical Mean Field Theory (DMFT). ABINIT also allows to optimize the geometry according to the DFT forces and stresses, to perform molecular dynamics simulations using these forces, and to generate dynamical matrices, Born effective charges and dielectric tensors. The present paper aims to describe the new capabilities of ABINIT that have been developed since 2009. It covers both physical and technical developments inside the ABINIT code, as well as developments provided within the ABINIT package. The developments are described with relevant references, input variables, tests and tutorials. (C) 2016 Elsevier B.V. All rights reserved.