First-principles theories for anharmonic lattice vibrations

The Journal of Chemical Physics
So HirataKiyoshi Yagi

Abstract

Size-extensive generalizations of the vibrational self-consistent field (VSCF), vibrational Moller-Plesset perturbation (VMP), and vibrational coupled-cluster (VCC) methods are made to anharmonic lattice vibrations of extended periodic systems on the basis of a quartic force field (QFF) in delocalized normal coordinates. Copious terms in the formalisms of VSCF that have nonphysical size dependence are identified algebraically and eliminated, leading to compact and strictly size-extensive equations. This "quartic" VSCF method (qVSCF) thus defined has no contributions from cubic force constants and alters only the transition energies of the underlying harmonic-oscillator reference from a subset of quartic force constants. It also provides a way to evaluate an anharmonic correction to the lattice structure due to cubic force constants of a certain type. The second-order VMP and VCC methods in the QFF based on the qVSCF reference are shown to account for anharmonic effects due to all cubic and quartic force constants in a size-extensive fashion. These methods can be readily extended to a higher-order truncated Taylor expansion of a potential energy surface in normal coordinates. An algebraic proof of the lack of size-extensivity in...Continue Reading

References

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Sep 24, 2009·Physical Chemistry Chemical Physics : PCCP·So Hirata

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Citations

Dec 18, 2013·The Journal of Physical Chemistry. a·So HirataSoohaeng Y Willow
Jul 12, 2012·The Journal of Chemical Physics·Matthew R HermesSo Hirata
Oct 14, 2011·The Journal of Chemical Physics·Murat Keçeli, So Hirata
Nov 14, 2012·The Journal of Chemical Physics·Olaseni Sode, So Hirata
Jul 26, 2013·The Journal of Chemical Physics·Matthew R Hermes, So Hirata
Sep 25, 2012·The Journal of Chemical Physics·Subrata BanikM Durga Prasad
Dec 5, 2012·The Journal of Chemical Physics·Kiyoshi YagiSo Hirata
Sep 1, 2014·The Journal of Chemical Physics·Matthew R Hermes, So Hirata
Jan 10, 2012·Annual Review of Physical Chemistry·So HirataKiyoshi Yagi
Nov 17, 2014·The Journal of Chemical Physics·So Hirata, Matthew R Hermes
Oct 10, 2015·The Journal of Chemical Physics·Jacob A Faucheaux, So Hirata
Jan 17, 2015·The Journal of Chemical Physics·Ian H GodtliebsenOve Christiansen
Feb 10, 2018·The Journal of Chemical Physics·Jacob A FaucheauxSo Hirata
Feb 28, 2015·The Journal of Physical Chemistry. a·Feng ZhangMichitoshi Hayashi
Apr 13, 2013·The Journal of Physical Chemistry. a·Matthew R Hermes, So Hirata
May 15, 2013·The Journal of Physical Chemistry. a·Ian H GodtliebsenOve Christiansen
Nov 11, 2020·The Journal of Physical Chemistry. B·Xiuyi Qin, So Hirata

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Software Mentioned

VSCF
VPT1
VMP2

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