ABSTRACT

The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states via the time-dependent DFTB scheme, inclusion of DFTB in hybrid high-level/low level schemes (DFT/DFTB or DFTB/MM), fragment decomposition of large systems, large scale potential energy landscape exploration with molecular dynamics in ground or excited states, non-adiabatic dynamics. A number of applications are reviewed, focusing on -(i)- the variety of systems that have been studied such as small molecules, large molecules and biomolecules, bare or functionalized clusters, supported or embedded systems, and -(ii)- properties and processes, such as vibrational spectroscopy, collisions, fragmentation, thermodynamics or non-adiabatic dynamics. Finally outlines and perspectives are given.

 抽象的

本文的范围是概述基于密度泛函的紧绑定 (DFTB) 方法及其应用。本文介绍了DFTB的基础知识及其二阶标准制定。它还讨论了方法论的发展，例如三阶展开、包含非共价相互作用、解决自相互作用误差的方案、远程短程分离的实现、通过时间相关的 DFTB 方案处理激发态、包含混合高水平/低水平方案（DFT/DFTB 或 DFTB/MM）中的 DFTB、大型系统的碎片分解、基态或激发态分子动力学的大规模势能景观探索、非绝热动力学。回顾了许多应用，重点关注 -(i)- 已研究的各种系统，例如小分子、大分子和生物分子、裸露或功能化簇、支持或嵌入式系统，以及 -(ii)- 性质和过程，例如振动光谱、碰撞、破碎、热力学或非绝热动力学。最后给出了概要和展望。