LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory
LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis fromprojector-augmented-wave-baseddensity-functional theory
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DOI：
10.1002/jcc.26353
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发表时间：
2020-06-12
影响因子：
3
通讯作者：
Dronskowski, Richard
中科院分区：
文献类型：
--
作者：
Nelson, Ryky;Ertural, Christina;Dronskowski, Richard
我们提出了一个更新最近开发的方法和功能的计算机程序本地轨道基础套件走向电子结构重建（LOBSTER）的化学键分析周期性系统。LOBSTER基于来自投影增强波（PAW）密度泛函理论（DFT）计算的解析投影（Maintz等人，J.计算机Chem.2013，34，2557），根据局部辅助原子轨道重建化学信息，从而将基于PAW的DFT代码的输出开放给化学解释。我们演示了如何LOBSTER已被改善，考虑到时间反演对称性，从而加快了DFT和LOBSTER计算的2倍。近年来，其功能也不断扩展，包括精确的投影态密度（DOS），晶体轨道汉密尔顿布居（COHP）分析，原子和轨道电荷，总布居，以及最近引入的k依赖COHP。该软件免费提供给非商业研究。
We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al.,J. Comput. Chem.2013,34, 2557), reconstructing chemical information in terms of local, auxiliary atomic orbitals and thereby opening the output of PAW-based DFT codes to chemical interpretation. We demonstrate how LOBSTER has been improved by taking into account time-reversal symmetry, thereby speeding up the DFT and LOBSTER calculations by a factor of 2. Over the recent years, the functionalities have also been continually expanded, including accurate projected densities of states (DOSs), crystal orbital Hamilton population (COHP) analysis, atomic and orbital charges, gross populations, and the recently introducedk-dependent COHP. The software is offered free-of-charge for non-commercial research.