Logarithm second-order many-body perturbation method for extended systems

The Journal of Chemical Physics
Yu-ya Ohnishi, So Hirata

Abstract

We propose progressive downsampling of wave vectors in the Brillouin zone integrations occurring in the second-order many-body or Møller-Plesset perturbation (MP2) method for extended systems of one-dimensional periodicity. Higher-lying unoccupied and lower-lying occupied Bloch orbitals are subject to downsampling by an exponentially increasing factor (with base n), making the total number of Bloch orbitals included in the MP2 lattice sums grow only logarithmically with respect to the number of basis functions per unit cell. Unlike the mod n downsampling scheme proposed earlier, this log n scheme reduces the scaling of the computational cost and thus achieves a greater speedup as the unit cell size increases. Correct band indexing is essential for accuracy. Two-electron integrals entering the MP2 energy and quasiparticle energy expressions must be multiplied by quadrature weights that are a function of the energy bands involved, and an algorithm to compute the weights is proposed. A combined use of the log n and mod n schemes can speedup the MP2/6-31G** calculation of polyacetylene typically by a factor of 20 with an error in the correlation energy within a few percent relative to the conventional calculation. Similar combinati...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·So HirataRodney J Bartlett
Apr 20, 2005·The Journal of Chemical Physics·C PisaniM Schütz
Mar 14, 2009·Physical Chemistry Chemical Physics : PCCP·Migen HaloCesare Pisani
Sep 24, 2009·Physical Chemistry Chemical Physics : PCCP·So Hirata

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Citations

Sep 15, 2011·The Journal of Chemical Physics·Yu-ya Ohnishi, So Hirata
Jan 10, 2012·Annual Review of Physical Chemistry·So HirataKiyoshi Yagi
Feb 8, 2016·The Journal of Chemical Physics·Alexander A Rusakov, Dominika Zgid
Mar 24, 2016·Chemical Reviews·Gregory J O Beran
Oct 27, 2016·The Journal of Chemical Physics·Ke Liao, Andreas Grüneis
Feb 11, 2012·Physical Chemistry Chemical Physics : PCCP·Shuhao WenGregory J O Beran
May 24, 2019·The Journal of Chemical Physics·Tina N MihmJames J Shepherd
Sep 13, 2011·Journal of Chemical Theory and Computation·Andreas GrüneisGeorg Kresse
Mar 29, 2019·Journal of Chemical Theory and Computation·Yuqi WangShuhua Li
Dec 10, 2013·Journal of Chemical Theory and Computation·Carsten Müller, Denis Usvyat

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