寻找势函数 相关网站：

https://www.ctcms.nist.gov/potentials/

http://enpub.fulton.asu.edu/cms/potentials/main/main.htm

https://spasmmini.weebly.com/

http://atsimpotentials.readthedocs.io/en/latest/index.html#

http://iopscience.iop.org/article/10.1088/1361-651X/aa6ecf/meta

 

Potential generation tools

• Potfit (http://potfit.sourceforge.net/wiki/doku.php) - the ITAP force-matching code for fitting interatomic potentials.

• QuickFF: "QuickFF is a tool to quickly and easily derive covalent force fields from ab initio calculations.  Optionally, the covalent force field can be built on top of an existing non-covalent force field.  The implemented algorithms eliminate spurious correlations between parameters.  The resulting parameters accurately describe molecular geometries and vibrational spectra."

 

DYNAMO 86中的文件格式意义：

“setfl“  format:

Line 1 ~ 3 : comments
Line 4       : ntypes
Line 5       : nrho     drho     nr   dr   rcutoff
Line 6       : ielem(i)   amass(i)     blat(i)    lat(i)
Line 7       : embedding function
…
Line x       : ielem(j)   amass(j)     blat(j)    lat(j)
Line x+1   : embedding function
…
Line y       : electron density
…
Line p1     : pair potential between type1 and type1
…
Line p2     : pair potential between type2 and type1
…
Line p3     : pair potential between type2 and type 2
…

Note:
ntypes     :      number of element types in the potential
nrho        :      number of points for the electron density
drho        :      increment of electron density
nr            :       number of points for the pair potential
dr            :       increment of inter-atomic distance
rcutoff     :      cut-off distance
ielem(i)   :       atomic number for element(i)
amass(i)  :      atomic mass for element(i)
blat(i)      :      lattice constant for elemnent(i)
lat(i)        :      lattice type for element(i)

---

“funcfl“  format:

Line 1       : comments
Line 2       : ielem   amass     blat    lat
Line 3       : nrho   drho   nr   dr    rcutoff
Line 4       : embedding function
…
Line x’       : pair potential
…
Line y’       : electron density
…
Note:
nrho        :      number of points for the electron density
drho        :      increment of electron density
nr            :       number of points for the pair potential
dr            :       increment of inter-atomic distance
rcutoff     :      cut-off distance
ielem       :      atomic number for this element
amass      :     atomic mass for this element
blat         :      lattice constant for this elemnent
lat           :       lattice type for this element

The pair potential is in the format of r · p(r), where, r is inter-atomic distance, p(r) is the real pair potential. This format is chosen for computational purpose when using code like DYNAMO.