Re: CCL:MP2 in solids

["Konstantin N. Kudin" <knk # - at - # castor.rice.edu>]

 On Wed, 3 Nov 1999, Andrew Horsfield wrote:
 > Hi,
 >
 > I have come across a problem in which it would be useful to perform a
 > correlated calculation on a solid since the errors in LDA are too large. I
 > have not seen any codes which carry out MP2 in a solid. Is there some
 > fundamental numerical or theoretical reason for this?
 >
 > Cheers,
 >
 > Andrew
 >
  It seems that so far MP2 method has been implemented for polymers only.
 Check the following paper:
  "Analytical energy gradients in second-order Moller-Plesset perturbation
 theory for extended systems"
  S. Hirata and S. Iwata, J. Chem. Phys. 109, 4147 (1998).
  The paper references most of the people working in this area.
 Specifically, these are
 S. Suhai
 J. Q. Sun and R. J. Bartlett
 S. Hirata and S. Iwata
  Sun and Bartlett did some studies about convergence of the required MO
 integrals:
 Second-order many-body perturbation-theory calculations in extended
 systems.
     Author: Sun, Jun-Qiang; Bartlett, Rodney J. Source: J. Chem. Phys.
 Year:1996
  Convergence of many-body perturbation methods with lattice summations in
     extended systems. Author: Sun, Jun-Qiang; Bartlett, Rodney J. Source:
 J. Chem. Phys. Year:1997
  Convergence Behavior of Many-Body Perturbation Theory with Lattice
     Summations in Polymers. Author: Sun, Jun-Qiang; Bartlett, Rodney J.
 Source: Phys. Rev. Lett. Year:1998
  Regards,
  Konstantin Kudin