Simulations of bulk solids and liquids at an accurate ab initio (post-density-functional) theoretical level treating all electrons quantum mechanically have long been unthinkable. We present just such simulations for a whole range of structural, dynamical, thermodynamic and response properties of ice (solid H2O phase Ih), high-pressure ice (solid H2O phase VIII), dry ice (solid CO2 phase I), high-pressure dry ice (solid CO2 phase III) and liquid water. They have been made possible by combining an algorithmic breakthrough (the embedded-fragmentation technique) with the massively parallel supercomputing power. The calculated properties include structures, equation of state, bulk modulus, thermal expansion, volume isotope effect, heat capacities, pressure tuning of Fermi resonance, infrared, Raman, and inelastic neutron scattering spectra, solid-solid phase transition, amorphizaion, self-diffusion coefficients, Raman noncoincidence, hydrogen-bond lifetime and reorganization in the liquid, some of which accessible only by predictive high-performance computing.

Ab initio ice, dry ice, and liquid water

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