[Pw_forum] How to get atomic partial charge for MD

[Nicola Marzari]

Dear Baoling,


I do not have much to offer, but you could look at some very recent
(last few weeks) work of Paul Madden (Edinburgh), or some older work
(2003-4) from Celeste Sagui.

			nicola


naivebamboo Huang wrote:
> Dear pwscf users,
>          I am trying to get effective atomic charges of Bi2Te3  and 
> apply them in my molecular dynamics simulation. Does any one know how to 
> get this? I recognize that the definition of partial charge is arbitrary 
> since the boundary of electron density is not distinct. I would like to 
> know which kinds of partial charge can be obtained in PWSCF except Born 
> charge. I was told that the charges derived from effective electrostatic 
> potential (ESP) might be the most appropriate for MD calculation. I 
> don't if I could get the effective electrostatic potential since ESP 
> normally is obtained in Wan der Waals regimes, which may be not 
> applicable for crystals.
>      Any help will be greatly appreciated.
> 
> Thanks very much
> 
> Baoling Huang
> 
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Prof Nicola Marzari   Department of Materials Science and Engineering
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