Vibrational & electronic structure theory · 2010

First-principles theories for anharmonic lattice vibrations

So Hirata, Murat Keçeli, Kiyoshi Yagi

J. Chem. Phys. 133, 034109 (2010)

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Summary

Derives size-extensive generalizations of VSCF, vibrational Møller–Plesset perturbation, and vibrational coupled-cluster theories for anharmonic lattice vibrations of periodic solids using a quartic force field in delocalized normal coordinates.

Keywords

anharmonic lattice vibrationsvibrational self-consistent fieldvibrational coupled clusterquartic force fieldphononssize extensivityperiodic systems

Cite

@article{2010_hirata_anharmonic_lattice_vibrations,
  title = {First-principles theories for anharmonic lattice vibrations},
  author = {So Hirata and Murat Keçeli and Kiyoshi Yagi},
  journal = {J. Chem. Phys. 133, 034109 (2010)},
  year = {2010}
}