Simulation data for: "Piezochromic effects in CdS nanocrystals: the roles of size, ligands and pressure"

This folder contains all the input and output files for the simulations performed in the publication "Piezochromic effects in CdS nanocrystals: the roles of size, ligands and pressure". The data is organised as follows: /pseudos contains the PAW potentials used in all calculations

/Geom_relax contains the data for the BFGS optimization of all nanocrystals under pressure using the electronic enthalpy method and optimizing in steps of 1GPa or above from 0 to 15GPa

/COND  contains the data for the conduction space optimization performed on the structures relaxed at various pressures

/LDOS contains the data for the projected DOS obtained from a joint valence-conduction basis where the DOS has been decomposed in terms of the chemical environment of atoms (eg core,surface, corner, Cd, S, etc...). A 0.1 eV Gaussian smearing is applied for generating plots.

/TDDFT contains the LR-TDDFT calculations using the optimized valence-conduction basis following Geometry relaxation and conduction optimization. The absorption spectra are obtained by convolving a Gaussian of 0.05 eV on the stick spectra obtained at the end of calculations. Please refer to the user manuals on the ONETEP website (www.onetep.org) for further details regarding how to perform these calculations

All calculations were performed with ONETEP version 3.1 or above (specified in the output of each calculation).