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


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
Number of pages52
ISBN (Electronic)9781119129271
ISBN (Print)9781119129240
StatePublished - Jun 21 2017


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

ASJC Scopus subject areas

  • Chemistry(all)


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