Subject: MP2 in solids

From: Andrew Horsfield <[email-masked]>
Date: Wed, 3 Nov 1999 12:11:24 +0000 (GMT)

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

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From: "Konstantin N. Kudin" <[email-masked]>
Date: Wed, 3 Nov 1999 14:18:50 -0600 (CST)

> fundamental numerical or theoretical reason for this?

 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