Computations on molecular crystals and amorphous materials using traditional wavefunction-based methods are often time-consuming and can lead to inaccurate results. For systems containing hundreds of atoms, alternative methods are needed to achieve timely, accurate predictions.
Richard Dronskowski, RWTH Aachen, Germany, and colleagues have developed the computer program LOBSTER, which stands for “Local Orbital Basis Suite Towards Electronic-structure Recognition”. The software uses periodic plane-wave density functional theory (DFT) to analyze chemical bonding in solid-state and materials chemistry. The program chops the material systems into digestible slices of electrons or energies, and the resulting chemical information can be extrapolated to the entire system.
Additionally, LOBSTER employs small plane-wave basis sets along with pseudopotentials in order to speed up calculations while still maintaining accuracy. Applications include the study of oxide catalysts, hydrogen bonding in molecular crystals, ferromagnetism, and phase-change materials. The software is available free-of-charge for non-commercial research.
- LOBSTER: A tool to extract chemical bonding from plane-wave based DFT,
Stefan Maintz, Volker L. Deringer, Andrei L. Tchougréeff, Richard Dronskowski,
J. Comput. Chem. 2016.