3/4/19
Large-scale Atomic Simulation with neural network Potential
v B . -
LASP 10 – H 1 2 r
1
U e 1 2S 1 !8 S 2
"#$%& = ()* ! − !,-. )
K8H !,-.8e S 0
aMDe 1 2S !,-. r0
H pL 1 2 rr1US2
3/4/19
Large-scale Atomic Simulation with neural network Potential
2 B . -
LASP 10 – 0
• %block USbiasbrick
U v eL
2 / / / e/ OP0
• %block USbiastype U 8
• %block USbiasref U !"#$• %block USrefbond
• %block USbiasK e
• US.sampletime 5
usoutput U !a 5*dt
• US.equilibrium 1000 H1000*dtv U
2
LASP
potential NN us potential p
NN1S r us
NN-13 NN-14 example
3/4/19
Large-scale Atomic Simulation with neural network Potential
2 a U . -
LASP 10 – B 0
3
USbiasbrick S + + H 0
26 2Atom, Bond1Angle1Coord1Qval, AtomPTSD
+ + 02p
2 18r v
H 02 e e L 0
21 2 TypePTSD
3/4/19
Large-scale Atomic Simulation with neural network Potential
e p . -
LASP 10 – S B 0 1 a
4
1. S 0Atom1 r US (x/y/z)2
S Hp Ucell8 0 v stress B 1
L a S 0slab 1
3/4/19
Large-scale Atomic Simulation with neural network Potential
p v HU . -
LASP B 10 – L 0 1
5
3. 0Angle1r 2 e a2
r
e 2r
2. 0Bond1 8r 2 e 8 r
e S r0 1r e2
r 2 -1,1,0 a r2b
2 0,0,0
3/4/19
Large-scale Atomic Simulation with neural network Potential
e S . -
LASP 10 – L 0 1 p
6
4. 0Coord1 v
2 v v 2H v 2
!"
1 − %" − %&'&
(
1 − %" − %&'&
)(
r v vi2di i v
2 Ud0, n a2 0.0, 6
6.0 angstron2 av 8 rr0 a 0 %block UsrefbondB 1
3/4/19
Large-scale Atomic Simulation with neural network Potential
e B . -
LASP v 10 – H 0 1
7
5. 0OP1 0Qval1L 2 L order
parameter 2
4"2$ + 1 '
()*+
+',
-./01ℎ3 1 − 5,5678
9 -,:
;:
rS L L i2di i L8 L , -, 8 aL Up
Y
2B l0 2242612 2
n2S 2 22 S6.02 rS
3/4/19
Large-scale Atomic Simulation with neural network Potential
p . -
LASP 10 – B L081 S
8
6. e U H0AtomPTSD1 a
2 e U H a0TypePTSD12 aatomic power-type structural descriptora 2 S1 S62 DOI: 10.1039/C8SC03427C
NN-18
3/4/19
Large-scale Atomic Simulation with neural network Potential
v B . -
LASP 10 – H 1 2 r
9
p 1TypePTSD2L +PTSD +PTSDL
PTSD 1S1 S22 1S3,S4,S52 1S62
PTSDL + + L +PTSD U1 a PTSD 8a2 L
S1 SS2 SS3 8 S S cos 11a-12S4 S S cosS5 SS6 S S cos
3 PTSD U e 0 1 aU0
3/4/19
Large-scale Atomic Simulation with neural network Potential
e e . -
LASP 10 – 0 1
10
L0’rc_’+ L1 r v0 1
U Be p a2
a8 U pap p a Up
L 2 a8 e Lp H S8Bond_1 – Bond_2p
Usbiastype L+ U +
3/4/19
Large-scale Atomic Simulation with neural network Potential
a a . -
LASP 10 – B 0 1p e
11
USbiasrefH +
USbiasKr
8r 02x2) K : eV/ U S
• USbiastypeUSbiasbrick
• USbiasK r 2USbiasrefLUSbiastype H
v
3/4/19
Large-scale Atomic Simulation with neural network Potential
12U e . -
LASP 10 – 0
8 e2 H NN-14 example0Cu + H2O -> Cu/ H* + OH*
B H 1S Ha L
B H 1
0.9 --- 1.7
12
3/4/19
Large-scale Atomic Simulation with neural network Potential
S 12 aH 8 . -
LASP 10 – B 0
13
Cu+H2O
Cu/H* + OH*Cu+H2O
MD
Cu/H* + OH*
a2 U NN-140Cu + H2O -> Cu/ H* + OH*
NVT MD L
3/4/19
Large-scale Atomic Simulation with neural network Potential
12 B U . -
LASP L 10 – 8 0
14
S2
H
NN-14 Cu + H2O -> Cu/ H* + OH*
