Ab Initio Ice, Dry Ice, and Liquid Water

So Hirata, Kandis Gilliard, Xiao He, Murat Keçeli, Jinjin Li, Michael A. Salim, Olaseni Sode, Kiyoshi Yagi

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

This chapter summarizes the recent applications of ab initio wave function theory (WFT) to a variety of properties of water ices, liquid water, and solid CO2 as well as the embedded fragmentation techniques that enable such applications at ab initio theory levels of second-order MP (MP2) and coupled-cluster with singles and doubles (CCSD). They mark the beginning of a new era of condensed matter simulations based on systematic ab initio WFT. The chapter also reviews the embedded-fragment methodology taking an application to a solid as an example. It has enabled ab initio calculations of a wide variety of properties of molecular crystals, amorphous solids, and liquids at finite temperature and pressure. Finally, the chapter addresses the different thermodynamic conditions (temperature and pressure) required to keep ''MP2-water'' in the liquid phase from the ambient conditions.

Original languageEnglish (US)
Title of host publicationFragmentation
Subtitle of host publicationToward Accurate Calculations on Complex Molecular Systems
PublisherWiley
Pages245-296
Number of pages52
ISBN (Electronic)9781119129271
ISBN (Print)9781119129240
DOIs
StatePublished - Jun 21 2017

Fingerprint

Dry Ice
Ice
Wave functions
Water
Liquids
Molecular crystals
Thermodynamics
Temperature

Keywords

  • Ab initio wave function theory
  • Amorphous solids
  • Computational method
  • Coupled-cluster with singles and doubles
  • Embedded-fragment methodology
  • Liquid water
  • Molecular crystals
  • MP2 theory
  • Thermodynamic conditions
  • Water ices

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Hirata, S., Gilliard, K., He, X., Keçeli, M., Li, J., Salim, M. A., ... Yagi, K. (2017). Ab Initio Ice, Dry Ice, and Liquid Water. In Fragmentation: Toward Accurate Calculations on Complex Molecular Systems (pp. 245-296). Wiley. https://doi.org/10.1002/9781119129271.ch9

Ab Initio Ice, Dry Ice, and Liquid Water. / Hirata, So; Gilliard, Kandis; He, Xiao; Keçeli, Murat; Li, Jinjin; Salim, Michael A.; Sode, Olaseni; Yagi, Kiyoshi.

Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, 2017. p. 245-296.

Research output: Chapter in Book/Report/Conference proceedingChapter

Hirata, S, Gilliard, K, He, X, Keçeli, M, Li, J, Salim, MA, Sode, O & Yagi, K 2017, Ab Initio Ice, Dry Ice, and Liquid Water. in Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, pp. 245-296. https://doi.org/10.1002/9781119129271.ch9
Hirata S, Gilliard K, He X, Keçeli M, Li J, Salim MA et al. Ab Initio Ice, Dry Ice, and Liquid Water. In Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley. 2017. p. 245-296 https://doi.org/10.1002/9781119129271.ch9
Hirata, So ; Gilliard, Kandis ; He, Xiao ; Keçeli, Murat ; Li, Jinjin ; Salim, Michael A. ; Sode, Olaseni ; Yagi, Kiyoshi. / Ab Initio Ice, Dry Ice, and Liquid Water. Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. Wiley, 2017. pp. 245-296
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