[Pw_forum] Reference about Total Energy Method used in PWscf

[lan haiping]

Dear RZ,

 You can refer to
Rev. Mod. Phys. 64, 1045 - 1097 (1992) ,
iterative minimization techniques for ab initio total-energy calculations:
molecular dynamics and conjugate gradients .

This paper discussed most theory and technique detail about total energy
calculation, especially about PW method.

Regards,

H.P






On 6/6/07, ruizhi zhang <rui_zhi_zhang at yahoo.com> wrote:
>
> Dear all
>
> I try to understand how the total energy was calculated in PWscf. Can
> anyone give some reference that was used to implement total energy
> calculation?
>
> I found many research papers about total energy method, but I donot know
> which method is used by PWscf
>
> Thanks a lot
> Ruizhi Zhang
>
>
>
>
> --------------
> Ruizhi Zhang, PhD
> School of Physics and Microelectronics
> Shandong University, Jinan, P.R.C.
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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