原子轨道
密度泛函理论
投影机
投影(关系代数)
化学键
人口
计算化学
化学
物理
计算机科学
统计物理学
分子物理学
量子力学
算法
人工智能
社会学
电子
人口学
作者
Ryky Nelson,Christina Ertural,Janine George,Volker L. Deringer,Geoffroy Hautier,Richard Dronskowski
摘要
Abstract 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 introduced k ‐dependent COHP. The software is offered free‐of‐charge for non‐commercial research.
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