ABINIT: First-principles approach to material and nanosystem properties

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract ABINIT [http://www.abinit.org] allows one to study, from first-principles, systems made of electrons and nuclei (e.g. periodic solids, molecules, nanostructures, etc.), on the basis of Density-Functional Theory (DFT) and Many-Body Perturbation Theory. Beyond the computation of the total energy, charge density and electronic structure of such systems, ABINIT also implements many dynamical, dielectric, thermodynamical, mechanical, or electronic properties, at different levels of approximation. ... Title of program: ABINIT Catalogue Id: AEEU_v1_0 Nature of problem This package has the purpose of computing accurately material and nanostructure properties : electronic structure, bond lengths, bond angles, primitive cell size, cohesive energy, dielectric properties, vibrational properties, elastic properties, optical properties, magnetic properties, non-linear couplings, electronic and vibrational lifetimes, ... Versions of this program held in the CPC repository in Mendeley Data AEEU_v1_0; ABINIT; 10.1016/j.cpc.2009.07.007 AEEU_v2_0; ABINIT; 10.1016/j.cpc.2016.04.003本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2018）。 ## 摘要 ABINIT [http://www.abinit.org] 基于密度泛函理论（Density-Functional Theory, DFT）与多体微扰理论（Many-Body Perturbation Theory），可从第一性原理出发研究由电子与原子核构成的各类体系（例如周期性固体、分子、纳米结构等）。除计算上述体系的总能量、电荷密度与电子结构外，ABINIT还可在不同近似层级下计算诸多动力学、介电、热力学、力学及电子学性质。 ... ## 程序名称：ABINIT ## 目录编号：AEEU_v1_0 ## 问题范畴 本程序包旨在精准计算材料与纳米结构的各类性质：电子结构、键长、键角、原胞尺寸、内聚能、介电性质、振动性质、弹性性质、光学性质、磁学性质、非线性耦合效应，以及电子与振动寿命等。 孟德尔莱数据（Mendeley Data）中CPC程序库所收录的该程序版本如下： AEEU_v1_0; ABINIT; 10.1016/j.cpc.2009.07.007 AEEU_v2_0; ABINIT; 10.1016/j.cpc.2016.04.003