Exploring the Phase Diagram of Ice by First-Principles Methods:
The Good, the Bad and the Ugly
Jer-Lai Kuo
Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan
Since water is the matrix of life, many studies have been performed to understand its condensed
phases. While most of the work done so far focuses on the liquid phase, we argue that phase
transitions among ice phases provide a cleaner system to assess the accuracy of theoretical
methods in describing hydrogen bonding. In this seminar, we will present three stories
concerning different types of phase transitions among crystalline phases of ice: the “good” story
concerning proton-ordering transition driven by temperature that can only be captured by DFT
not other empirical models of water[1], the “bad” story is to demonstrate the failure of DFT in
describing pressure induced phase transitions[2], the “ugly” story is to discuss assignments on
the oxygen K-edge spectra and their implementations in identifying phase transitions in ice[3].
In addition, we will also report our recent effort in exploring the phase diagram of methanol
using ab intio random search methods.
[1] S. J. Singer, J-L Kuo, T. K. Hirsch, C. Knight, L. Ojamäe and M-L. Klein, Phys. Rev. Lett.
94, 135701 (2005); J-L Kuo, Phys. Chem. Chem. Phys. 7, 3733 (2005); X.F. Fan, D. Bing, J.
Zhang, ZX Shen, and J-L Kuo, Comp. Mater. Sci. 49, S170 (2010)
[2] O. Kambara, K. Takahashi, M. Hayashi and J-L Kuo, Phys. Chem. Chem. Phys. 14, 11484
(2012)
[3] J. Zhang, Z-R Xiao, and J-L Kuo, J. Chem. Phys. 132, 184506 (2010)
[2] T-Z Lin, C-R Hsing, C-M Wei and J-L Kuo, Phys. Chem. Chem. Phys. (submitted)