LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
RWTH Aachen University · Lomonosov Moscow State University · +2 more institutions
Abstract
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…
Citation impact
- FWCI
- 69.23
- Percentile
- 100%
- References
- 62
Authors
4- SMStefan Maintz
RWTH Aachen University
- VLVolker L. Deringer
RWTH Aachen University
- ALAndrei L. Tchougréeff
Lomonosov Moscow State University, Moscow Center For Continuous Mathematical Education, RWTH Aachen University
- RDRichard DronskowskiCorresponding
Jülich Aachen Research Alliance, RWTH Aachen University
Topics & keywords
- Density functional theory
- Wave function
- Chemical bond
- Plane wave
- Projection (relational algebra)
- Computational chemistry
- Plane (geometry)
- Charge density