Supporting data for Rapid Volume Optimisation method

Supporting data for Rapid Volume Optimisation method

Supporting data for application of RVO to several systems.

Keywords:
density functional theory, quantum chemistry, optimisation, CZTS, PbS, PbTe, ZnS, ZnTe, HKUST-1, DFT

Cite this dataset as:
Jackson, A., Skelton, J., Hendon, C., Butler, K., Walsh, A., 2015. Supporting data for Rapid Volume Optimisation method. figshare. https://doi.org/10.6084/m9.figshare.1468388.

Export

Creators

Adam Jackson
University of Bath

Jonathan Skelton
University of Bath

Christopher Holman Hendon
University of Bath

Keith Butler
University of Bath

Aron Walsh
University of Bath

Documentation

Data collection method:

Quantum chemical calculations with the "VASP" and "FHI-aims" codes. See paper for details.

Data processing and preparation activities:

This is raw data and energy-volume (E-V) curves. These curves are simply produced by extracting the relevant lines from the calculation output. Further processing and the production of the published graphs is achieved through the open-source code available from https://github.com/WMD-Bath/rvo or http://dx.doi.org/10.5281/zenodo.31940 . This implements and simulated application of the novel methodology discussed in the research paper.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Materials Chemistry High End Computing Consortium
EP/L000202

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-lived Metastable States with Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1

Publication details

Publication date: 2015
by: figshare

Version: 1

DOI: https://doi.org/10.6084/m9.figshare.1468388

URL for this record: https://researchdata.bath.ac.uk/id/eprint/158

Related online resources

https://github.com/WMD-Bath/rvo

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Aron Walsh

Departments:

Faculty of Science
Chemistry