2014
DOI: 10.1063/1.4873919
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Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII

Abstract: The structure, equation of state, IR, Raman, and inelastic neutron scattering (INS) spectra of high-pressure, proton-ordered phase VIII of ice are calculated by the second-order many-body perturbation and coupled-cluster singles and doubles methods. Nearly all the observed features of the pressure-dependence of the structures and spectra are reproduced computationally up to 60 GPa insofar as the anharmonic effects can be neglected. The calculations display no sign of the hypothetical isostructural transition i… Show more

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Cited by 20 publications
(20 citation statements)
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“…Binary interaction has been extended to the calculation of energies, analytical gradients and Hessians, normal mode phonon analysis, and the exploitation of space group symmetry . It has been successfully applied to a number of problems involving energies, vibrational spectroscopy, high-phase transitions, and other properties in crystals such as ice, carbon dioxide, formic acid, hydrogen fluoride, , and even liquid water . Many of these applications are discussed in a recent review article and in sections and below.…”
Section: Theoretical Modelsmentioning
confidence: 99%
See 1 more Smart Citation
“…Binary interaction has been extended to the calculation of energies, analytical gradients and Hessians, normal mode phonon analysis, and the exploitation of space group symmetry . It has been successfully applied to a number of problems involving energies, vibrational spectroscopy, high-phase transitions, and other properties in crystals such as ice, carbon dioxide, formic acid, hydrogen fluoride, , and even liquid water . Many of these applications are discussed in a recent review article and in sections and below.…”
Section: Theoretical Modelsmentioning
confidence: 99%
“…Other studies have optimized crystal structures for small molecule crystals such as ices, ,, ammonia, carbon dioxide, , hydrogen fluoride, ,,, and formic acid with MP2 using the binary interaction fragment method or the embedded many-body expansion model. Lattice parameters for these simple crystals are typically within a few hundredths of an angstrom or less.…”
Section: Crystal Property Predictionmentioning
confidence: 99%
“…The binary interaction method was developed by Hirata and co‐workers and applied to the crystal structures of formic acid, which predicted the correct stabilities of its polymorphs 41 . Moreover, this method has been successfully employed to investigate the properties of many molecular crystals such as hydrogen fluoride, 54 ice, 55 and carbon dioxide 56 . This method is a simplification of the fragmenting molecular orbital (FMO) model 57–59 .…”
Section: Introductionmentioning
confidence: 99%
“…For example, DFT studies of high-pressure molecular crystal phases have become routine, and Hirata and co-workers have recently predicted the phase boundary for phase I and phase III carbon dioxide with second-order Møller–Plesset perturbation theory (MP2). 33 , 34 They have also used similar calculations to simulate various properties and spectroscopic features in ice, 47 , 48 carbon dioxide, 35 , 49 and other systems. 33 Reilly and Tkatchenko used harmonic free energy estimates with many-body dispersion-corrected density functional theory to rationalize the experimental preference for form I aspirin over form II.…”
Section: Introductionmentioning
confidence: 99%