Data supporting "Computing the self-consistent field in Kohn-Sham density functional theory"
Repository URI
Repository DOI
Change log
Authors
Woods, Nicholas
Payne, Mike
Hasnip, Philip
Description
This is all data associated with the publication "Computing the self-consistent field in Kohn-Sham density functional theory". Included are the scripts to obtain the data, the test suite on which the scripts should be run, and the efficiency and robustness scores that were obtained for each method. See also the README file.
Version
Software / Usage instructions
Convergence data (efficiency and robustness) is found in MethodsConvData.dat.
In order to obtain this convergence data, the analysis scripts (found in "runscf") are used on the test suite (found in "scf-xn_testsuite").
This can be done on any a machine with slurm and a complied copy of castep. The analysis scripts can be installed with setup.py.
Data and scripts for all plots are found in the directory "Review_Plots".
Keywords
Numerical Analysis, Density Functional Theory
Publisher
Sponsorship
EPSRC (1819412)