LOBSTER: A Tool to Extract Chemical Bonding from Plane-Wave Based DFT

被引：2566

作者：

Maintz, Stefan ^{[1
]}

Deringer, Volker L. ^{[1
]}

Tchougreeff, Andrei L. ^{[1
,2
,3
]}

Dronskowski, Richard ^{[1
,4
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, Landoltweg 1, D-52056 Aachen, Germany

[2] Moscow MV Lomonosov State Univ, Dept Chem, Vorobyevy Gory 1, Moscow 119992, Russia

[3] Moscow Ctr Continuous Math Educ, Bol Vlasyevskiy Per 11, Moscow 119002, Russia

[4] Rhein Westfal TH Aachen, JARA HPC, Julich Aachen Res Alliance, D-52056 Aachen, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2016年 / 37卷 / 11期

关键词：

chemical bonding; plane waves; DFT; projection; COHP; ELECTRONIC POPULATION ANALYSIS; EXTENDED HUCKEL THEORY; TOTAL-ENERGY CALCULATIONS; PHASE-CHANGE MATERIALS; AB-INITIO; LCAO; PROJECTION; SOLIDS; ATOMS; FERROMAGNETISM;

D O I：

10.1002/jcc.24300

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) enables chemical-bonding analysis based on periodic plane-wave (PAW) density-functional theory (DFT) output and is applicable to a wide range of first-principles simulations in solid-state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom-projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond-weighted distribution function (BWDF). The software is offered free-of-charge for noncommercial research. (C) 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

引用

页码：1030 / 1035

页数：6

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