Research data supporting "Which quantum statistics–classical dynamics method is best for water?"
Repository URI
Repository DOI
Change log
Authors
Benson, Raz L
Trenins, George
Althorpe, Stuart C
Description
This dataset contains the spectra reported in "Which quantum statistics–classical dynamics method is best for water?" (DOI:10.1039/C9FD00077A), alongside the associated time-correlation functions. Python scripts to process the data and generate the figures are also included.
Version
Software / Usage instructions
i-PI (https://github.com/i-pi/i-pi)
Keywords
water, ice, nuclear quantum effects, molecular dynamics
Publisher
Sponsorship
EPSRC (1942965)
This work was supported by the UK Engineering and Physical Sciences Research Council, the Cambridge Trust and St. Catharine’s College, Cambridge.