<s>
Computational	B-Algorithm
materials	I-Algorithm
science	I-Algorithm
and	O
engineering	O
uses	O
modeling	O
,	O
simulation	O
,	O
theory	O
,	O
and	O
informatics	O
to	O
understand	O
materials	O
.	O
</s>
<s>
These	O
computer	B-Application
simulation	I-Application
methods	O
use	O
underlying	O
models	O
and	O
approximations	O
to	O
understand	O
material	O
behavior	O
in	O
more	O
complex	O
scenarios	O
than	O
pure	O
theory	O
generally	O
allows	O
and	O
with	O
more	O
detail	O
and	O
precision	O
than	O
is	O
often	O
possible	O
from	O
experiments	O
.	O
</s>
<s>
One	O
notable	O
sub-field	O
of	O
computational	B-Algorithm
materials	I-Algorithm
science	I-Algorithm
is	O
integrated	O
computational	O
materials	O
engineering	O
(	O
ICME	O
)	O
,	O
which	O
seeks	O
to	O
use	O
computational	O
results	O
and	O
methods	O
in	O
conjunction	O
with	O
experiments	O
,	O
with	O
a	O
focus	O
on	O
industrial	O
and	O
commercial	O
application	O
.	O
</s>
<s>
Major	O
current	O
themes	O
in	O
the	O
field	O
include	O
uncertainty	O
quantification	O
and	O
propagation	O
throughout	O
simulations	O
for	O
eventual	O
decision	O
making	O
,	O
data	B-Application
infrastructure	I-Application
for	O
sharing	O
simulation	O
inputs	O
and	O
results	O
,	O
high-throughput	O
materials	O
design	O
and	O
discovery	O
,	O
and	O
new	O
approaches	O
given	O
significant	O
increases	O
in	O
computing	O
power	O
and	O
the	O
continuing	O
history	O
of	O
supercomputing	O
.	O
</s>
<s>
Other	O
particle-based	O
methods	O
include	O
material	B-Algorithm
point	I-Algorithm
method	I-Algorithm
and	O
particle-in-cell	B-Algorithm
,	O
most	O
often	O
used	O
for	O
solid	O
mechanics	O
and	O
plasma	O
physics	O
,	O
respectively	O
.	O
</s>
<s>
Monte	B-Application
Carlo	I-Application
in	O
the	O
context	O
of	O
materials	O
science	O
most	O
often	O
refers	O
to	O
atomistic	O
simulations	O
relying	O
on	O
rates	O
.	O
</s>
<s>
In	O
kinetic	O
Monte	B-Application
Carlo	I-Application
(	O
kMC	O
)	O
rates	O
for	O
all	O
possible	O
changes	O
within	O
the	O
system	O
are	O
defined	O
and	O
probabilistically	O
evaluated	O
.	O
</s>
<s>
Other	O
methods	O
within	O
materials	O
science	O
include	O
cellular	O
automata	O
for	O
solidification	O
and	O
grain	O
growth	O
,	O
Potts	O
model	O
approaches	O
for	O
grain	O
evolution	O
and	O
other	O
Monte	B-Application
Carlo	I-Application
techniques	O
,	O
as	O
well	O
as	O
direct	O
simulation	O
of	O
grain	O
structures	O
analogous	O
to	O
dislocation	O
dynamics	O
.	O
</s>
<s>
This	O
is	O
similar	O
to	O
a	O
mesh	O
used	O
in	O
finite	B-Application
element	I-Application
modelling	O
.	O
</s>
<s>
Finite	B-Application
element	I-Application
methods	I-Application
divide	O
systems	O
in	O
space	O
and	O
solve	O
the	O
relevant	O
physical	O
equations	O
throughout	O
that	O
decomposition	O
.	O
</s>
<s>
Method	O
Fundamental	O
unit(s )	O
Length	O
scale	O
Time	O
scale	O
Main	O
model(s )	O
Quantum	O
Chemistry	O
Electron	O
,	O
atom	O
pm	O
ps	O
Many-body	O
wavefunction	O
methods	O
,	O
Basis	O
set	O
Density	O
functional	O
theory	O
Electron	O
,	O
atom	O
pm	O
ps	O
Exchange-correlation	O
functional	O
,	O
Basis	O
set	O
Molecular	O
dynamics	O
Atom	O
,	O
Molecule	O
nm	O
ps	O
-	O
ns	O
Interatomic	O
potential	O
Kinetic	O
Monte	B-Application
Carlo	I-Application
Atom	O
,	O
Molecule	O
,	O
Cluster	O
nm	O
-	O
μm	O
ps	O
-	O
μs	O
Interatomic	O
potential	O
,	O
Rate	O
Coefficients	O
Dislocation	O
dynamics	O
Dislocation	O
μm	O
ns	O
-	O
μs	O
Peach-Koehler	O
Force	O
,	O
Slip	O
System	O
Interactions	O
Phase	O
field	O
Grain	O
,	O
Interface	O
μm	O
-	O
mm	O
ns	O
-	O
μs	O
Free	O
energy	O
functional	O
Crystal	O
plasticity	O
Crystal	O
orientation	O
μm	O
-	O
mm	O
μs	O
-	O
ms	O
Hardening	O
function	O
and	O
yield	O
surface	O
Finite	B-Application
element	I-Application
Volume	O
element	O
mm	O
-	O
m	O
ms	O
-	O
s	O
beam	O
equation	O
,	O
heat	O
equation	O
,	O
etc	O
.	O
</s>
<s>
One	O
type	O
of	O
concurrent	O
multiscale	O
simulation	O
is	O
quantum	O
mechanics/molecular	O
mechanics	O
(	O
QM/MM	B-Algorithm
)	O
.	O
</s>
<s>
Many	O
other	O
methods	O
exist	O
,	O
such	O
as	O
atomistic-continuum	O
simulations	O
,	O
similar	O
to	O
QM/MM	B-Algorithm
except	O
using	O
molecular	O
dynamics	O
and	O
the	O
finite	B-Application
element	I-Application
method	I-Application
as	O
the	O
fine	O
(	O
high-fidelity	O
)	O
and	O
coarse	O
(	O
low-fidelity	O
)	O
,	O
respectively	O
.	O
</s>
<s>
A	O
common	O
method	O
of	O
accounting	O
for	O
crystal	O
orientation	O
effects	O
together	O
with	O
geometry	O
embeds	O
crystal	O
plasticity	O
within	O
finite	B-Application
element	I-Application
simulations	O
.	O
</s>
<s>
Each	O
modeling	O
and	O
simulation	O
method	O
has	O
a	O
combination	O
of	O
commercial	O
,	O
open-source	B-Application
,	O
and	O
lab-based	O
codes	O
.	O
</s>
<s>
Open	B-Application
source	I-Application
software	I-Application
is	O
becoming	O
increasingly	O
common	O
,	O
as	O
are	O
community	O
codes	O
which	O
combine	O
development	O
efforts	O
together	O
.	O
</s>
<s>
Examples	O
include	O
Quantum	B-Application
ESPRESSO	I-Application
(	O
DFT	O
)	O
,	O
LAMMPS	B-Application
(	O
MD	O
)	O
,	O
ParaDIS	O
(	O
DD	O
)	O
,	O
FiPy	O
(	O
phase	O
field	O
)	O
,	O
and	O
MOOSE	B-Language
(	O
Continuum	O
)	O
.	O
</s>
<s>
In	O
addition	O
,	O
open	B-Application
software	I-Application
from	O
other	O
communities	O
is	O
often	O
useful	O
for	O
materials	O
science	O
,	O
e.g.	O
</s>
<s>
GROMACS	B-Application
developed	O
within	O
computational	O
biology	O
.	O
</s>
<s>
The	O
Gordon	O
Research	O
Conference	O
on	O
Computational	B-Algorithm
Materials	I-Algorithm
Science	I-Algorithm
and	O
Engineering	O
began	O
in	O
2020	O
.	O
</s>
<s>
Those	O
dedicated	O
to	O
the	O
field	O
include	O
Computational	B-Algorithm
Materials	I-Algorithm
Science	I-Algorithm
,	O
Modelling	O
and	O
Simulation	O
in	O
Materials	O
Science	O
and	O
Engineering	O
,	O
and	O
npj	O
Computational	O
Materials	O
.	O
</s>
<s>
Computational	B-Algorithm
materials	I-Algorithm
science	I-Algorithm
is	O
one	O
sub-discipline	O
of	O
both	O
computational	O
science	O
and	O
computational	B-General_Concept
engineering	I-General_Concept
,	O
containing	O
significant	O
overlap	O
with	O
computational	O
chemistry	O
and	O
computational	B-Algorithm
physics	I-Algorithm
.	O
</s>
<s>
In	O
addition	O
,	O
many	O
atomistic	O
methods	O
are	O
common	O
between	O
computational	O
chemistry	O
,	O
computational	O
biology	O
,	O
and	O
CMSE	O
;	O
similarly	O
,	O
many	O
continuum	O
methods	O
overlap	O
with	O
many	O
other	O
fields	O
of	O
computational	B-General_Concept
engineering	I-General_Concept
.	O
</s>
