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  Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures

Santra, B., Klimeš, J., Tkatchenko, A., Alfè, D., Slater, B., Michaelides, A., et al. (2014). Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures. Abstracts of Papers of the American Chemical Society, 248: Comp 199.

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 Creators:
Santra, Biswajit1, 2, Author           
Klimeš, Jiří3, Author
Tkatchenko, Alexandre1, Author           
Alfè, Dario4, Author
Slater, Ben4, Author
Michaelides, Angelos4, Author
Car, Roberto2, Author
Scheffler, Matthias1, Author           
Affiliations:
1Theory, Fritz Haber Institute, Max Planck Society, ou_634547              
2Princeton University, Princeton, United States, ou_persistent22              
3University of Vienna, Wien, Austria, ou_persistent22              
4University College London, London, United Kingdom, ou_persistent22              

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 Abstract: Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is particularly true in light of the recent development of DFT based methods that account for van der Waals (vdW) dispersion forces. Here, we report a detailed study with several xc functionals (semi-local, hybrid, and vdW inclusive approaches) on ice Ih and six proton ordered phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from hydrogen bonding decreases, leading vdW to have a substantial effect on the transition pressures [1]. All vdW inclusive methods considered improve the relative energies and transition pressures of the high-pressure ice phases compared to those obtained with semi-local or hybrid xc functionals. However, we also find that significant discrepancies between experiment and the vdW inclusive approaches remain in the cohesive properties of the various phases, causing certain phases to be absent from the phase diagram [2]. Therefore, room for improvement in the description of water at ambient and high pressures remains and we suggest that because of the stern test the high pressure ice phases pose they should be used in future benchmark studies of simulation methods for water. [1] B. Santra et al., Phys. Rev. Lett. 107 , 185701 (2011). [2] B. Santra et al., J. Chem. Phys. 139 , 154702 (2013).

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Language(s): eng - English
 Dates: 2014-08-102014
 Publication Status: Issued
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Title: Abstracts of Papers of the American Chemical Society
  Abbreviation : Abstr. Pap. Am. Chem. S.
Source Genre: Journal
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Pages: - Volume / Issue: 248 Sequence Number: Comp 199 Start / End Page: - Identifier: Other: 0065-7727
CoNE: https://pure.mpg.de/cone/journals/resource/954928522856