Toanswerthi

squesti
onpr oper
lyweneedabi tmoreinf
ormati
onaboutwhatyouactual
l
ywant
tomodel.Wit
houtthi
sinformat
ion,peopl
eareli
kel
ytojustt
ell
youwhattheyuseand/or
devel
op,andyouwon'tknowwhet heri
t'
suseful
foryouornotbecausey
ouwon'tknowwhat
theyar
eusingitf
or!

Formy self
,Idevel
opaplane-wave-baseddensityf uncti
onaltheor
yprogram call
edCASTEP[ 1]
,
andnat ur
all
yIrecommendi tt
oev eryone!Howev eritreall
yisonlyusefuli
fyouwantabi nit
io
si
mul ati
ons("quant
um chemistry
"),andtherequirementf orperi
odici
ty(becauseofthepl ane-
wav ebasisset)i
seit
herdesir
able(mat er
ial
schemi st
ry,surf
acechemi str
yetc)oratleastnota
problem (
e.g.usi
ngasupercellapproach).

CASTEPwillopti
misesimulati
ongeometry,
per
form MD/ pat
h-i
ntegr
alMDandcomput eav ar
iet
y
ofspect
ra(opti
cal
/EELS/I
R/ NMR)butiti
sanabini
tioprogram,soifaclassi
cal
forcef
iel
dis
goodenoughitwouldbemuchqui ckertouset
hat(e.g.wit
hDL_ POLY,
LAMMPS, GROMACSor
AMBER).

Ev
eni
fyoudowantabi
nit
iosi
mul
ati
ons,