[Pw_forum] How to get atomic partial charge for MD

[naivebamboo Huang]

Dear Kostya,
   Thanks very much. "naivebamboo" is the nickname for my mail and my actual 
name is "Baoling".
I once used the charge produced by Mulliken analysis but could not get 
satisfying structure. I learned that Wien2k provides Bader analysis. So I 
will try bader analysis.

Thanks for your suggestion.

Baoling


>From: Konstantin Kudin <konstantin_kudin at yahoo.com>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] How to get atomic partial charge for MD
>Date: Tue, 13 Feb 2007 07:03:24 -0800 (PST)
>
>  By the way, is "naivebamboo" an actual name, or, at least, a nickname
>? :-)
>
>  Anyways, back to the topic, since there is some value in answering
>questions that might be of interest to others.
>
>  QE can do Lowdin charges, which is another approximate way to do the
>charge partitioning.
>
>  There is an interesting option not currently implemented known as
>"Bader Analysis" , so feel free to implement it if you find it might
>help :
>
>http://theory.cm.utexas.edu/bader/
>
>  From the description of what this program needs, it might be
>relatively easy to work with.
>
>  Kostya
>
>
>Quote from the above link:
>"Many years ago, Richard Bader from McMaster University, developed an
>intuitive way of dividing molecules into atoms. His definition of an
>atom is based purely on the electronic charge density. Bader uses what
>are called zero flux surfaces to divide atoms. A zero flux surface is a
>2-D surface on which the charge density is a minimum perpendicular to
>the surface. Typically in molecular systems, the charge density reaches
>a minimum between atoms and this is a natural place to separate atoms
>from each other.
>
>Besides being an intuitive scheme for visualizing atoms in molecules,
>Bader's definition is often useful for charge analysis. For example,
>the charge enclosed within the Bader volume is a good approximation to
>the total electronic charge of an atom. The charge distribution can be
>used to determine multipole moments of interacting atoms or molecules.
>Bader's analysis has also been used to define the hardness of atoms,
>which can be used to quantify the cost of removing charge from an
>atom."
>
>
>
>
>
>--- naivebamboo Huang <naivebamboo at hotmail.com> 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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