An important task in the simulation of hard spheres and other hard particles is structure prediction via equilibration. Event-driven molecular dynamics is efficient because its Newtonian dynamics equilibrates fluctuations with the speed of sound. Monte Carlo simulation is efficient if performed with correlated position updates in event chains. Here, we combine the core concepts of molecular dynamics and event chains into a new algorithm involving Newtonian event chains. Measurements of the diffusion coefficient, nucleation rate, and melting speed demonstrate that Newtonian event chains outperform other algorithms. Newtonian event chains scale well to large systems and can be extended to anisotropic hard particles without approximations.

2.
V. N.
Manoharan
,
Science
349
,
1253751
(
2015
).
3.
M. A.
Boles
,
M.
Engel
, and
D. V.
Talapin
,
Chem. Rev.
116
,
11220
(
2016
).
4.
U.
Agarwal
and
F. A.
Escobedo
,
Nat. Mater.
10
,
230
(
2011
).
5.
P. F.
Damasceno
,
M.
Engel
, and
S. C.
Glotzer
,
Science
337
,
453
(
2012
).
6.
R.
Ni
,
A. P.
Gantapara
,
J.
de Graaf
,
R.
van Roij
, and
M.
Dijkstra
,
Soft Matter
8
,
8826
(
2012
).
7.
B. J.
Alder
and
T. E.
Wainwright
,
J. Chem. Phys.
31
,
459
(
1959
).
8.
M.
Isobe
,
Int. J. Mod. Phys. C
10
,
1281
(
1999
).
9.
A.
Donev
,
S.
Torquato
, and
F. H.
Stillinger
,
J. Comput. Phys.
202
,
737
(
2005
).
10.
M.
Engel
,
J. A.
Anderson
,
S. C.
Glotzer
,
M.
Isobe
,
E. P.
Bernard
, and
W.
Krauth
,
Phys. Rev. E
87
,
042134
(
2013
).
12.
N.
Metropolis
,
A. W.
Rosenbluth
,
M. N.
Rosenbluth
,
A. H.
Teller
, and
E.
Teller
,
J. Chem. Phys.
21
,
1087
(
1953
).
13.
C.
Dress
and
W.
Krauth
,
J. Phys. A: Math. Gen.
28
,
L597
(
1995
).
14.
J.
Liu
and
E.
Luijten
,
Phys. Rev. Lett.
92
,
035504
(
2004
).
15.
S.
Whitelam
and
P. L.
Geissler
,
J. Chem. Phys.
127
,
154101
(
2007
).
17.
E. P.
Bernard
,
W.
Krauth
, and
D. B.
Wilson
,
Phys. Rev. E
80
,
056704
(
2009
).
18.
E. A. J. F.
Peters
and
G.
de With
,
Phys. Rev. E
85
,
026703
(
2012
).
19.
M.
Michel
,
S. C.
Kapfer
, and
W.
Krauth
,
J. Chem. Phys.
140
,
054116
(
2014
).
20.
T. A.
Kampmann
,
H.-H.
Boltz
, and
J.
Kierfeld
,
J. Comput. Phys.
281
,
864
(
2015
).
21.
M.
Isobe
and
W.
Krauth
,
J. Chem. Phys.
143
,
084509
(
2015
).
22.
J.
Harland
,
M.
Michel
,
T. A.
Kampmann
, and
J.
Kierfeld
,
Europhys. Lett.
117
,
30001
(
2017
).
23.
R. F. B.
Weigel
, “
Equilibration of orientational order in hard disks via arcuate event-chain Monte Carlo
,” M.S. thesis,
Friedrich-Alexander-Universität Erlangen-Nürnberg
,
2018
.
24.
V. I.
Manousiouthakis
and
M. W.
Deem
,
J. Chem. Phys.
110
,
2753
(
1999
).
25.
R. H.
Swendsen
and
J.-S.
Wang
,
Phys. Rev. Lett.
58
,
86
(
1987
).
26.
Š.
Růžička
and
M. P.
Allen
,
Phys. Rev. E
90
,
033302
(
2014
).
27.
P. J.
Steinhardt
,
D. R.
Nelson
, and
M.
Ronchetti
,
Phys. Rev. B
28
,
784
(
1983
).
28.
J. A.
van Meel
,
L.
Filion
,
C.
Valeriani
, and
D.
Frenkel
,
J. Chem. Phys.
136
,
234107
(
2012
).
29.
L.
Filion
,
M.
Hermes
,
R.
Ni
, and
M.
Dijkstra
,
J. Chem. Phys.
133
,
244115
(
2010
).
30.
J. A.
Anderson
,
M.
Eric Irrgang
, and
S. C.
Glotzer
,
Comput. Phys. Commun.
204
,
21
(
2016
).
31.
J. A.
Anderson
,
C. D.
Lorenz
, and
A.
Travesset
,
J. Comput. Phys.
227
,
5342
(
2008
).
32.
J.
Glaser
,
T. D.
Nguyen
,
J. A.
Anderson
,
P.
Lui
,
F.
Spiga
,
J. A.
Millan
,
D. C.
Morse
, and
S. C.
Glotzer
,
Comput. Phys. Commun.
192
,
97
(
2015
).
33.
J.
Wang
,
C. F.
Mbah
,
T.
Przybilla
,
B.
Apeleo Zubiri
,
E.
Spiecker
,
M.
Engel
, and
N.
Vogel
,
Nat. Commun.
9
,
5259
(
2018
).
34.
P. K.
Bommineni
,
N. R.
Varela-Rosales
,
M.
Klement
, and
M.
Engel
,
Phys. Rev. Lett.
122
,
128005
(
2019
).
35.
M. P.
Howard
,
J. A.
Anderson
,
A.
Nikoubashman
,
S. C.
Glotzer
, and
A. Z.
Panagiotopoulos
,
Comput. Phys. Commun.
203
,
45
(
2016
).
You do not currently have access to this content.