Research data supporting "Using forces to accelerate first-principles anharmonic vibrational calculations"
Repository URI
Repository DOI
Type
Dataset
Change log
Authors
Prentice, JCA
Needs, RJ
Description
This dataset contains data used for testing a new and efficient approach for describing strongly anharmonic systems using a VSCF method. The new method uses calculated force data to improve the mapping of the Born-Oppenheimer surface, an integral part of the problem. This is compared to the previous version of the VSCF method, which did not make use of forces. The systems tested are molecular hydrogen, three phases of solid high pressure hydrogen, and the bcc phases of lithium and zirconium. The dataset consists of significant numbers of density functional theory calculations, performed using CASTEP 8.0, and then the analyses of these results to obtain the anharmonic vibrational energy and wavefunction for each test case for each method.
Version
Software / Usage instructions
The main software used to create the data was CASTEP 8.0 as well as code written for the problem in question, which is included. The code is written in Fortran. All files, with the exception of executables, should be readable using a simple text editor.
Keywords
Density functional theory, Anharmonic lattice dynamics, Method development, Phonons, Plane wave basis set
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
EPSRC (1492220)
EPSRC (1492220)