-
1
-
-
0001208056
-
Parallel replica method for dynamics of infrequent events
-
10.1103/PhysRevB.57.R13985 B
-
Voter A F 1998 Parallel replica method for dynamics of infrequent events Phys. Rev. B 57 R13985-8
-
(1998)
Phys. Rev.
, vol.57
-
-
Voter, A.F.1
-
2
-
-
0031144465
-
Hyperdynamics: Accelerated molecular dynamics of infrequent events
-
Voter A F 1997 Hyperdynamics: accelerated molecular dynamics of infrequent events Phys. Rev. Lett. 78 3908-11 (Pubitemid 127655393)
-
(1997)
Physical Review Letters
, vol.78
, Issue.20
, pp. 3908-3911
-
-
Voter, A.F.1
-
3
-
-
0142090170
-
Accelerated molecular dynamics with the bond-boost method
-
10.1063/1.1603722
-
Miron R A and Fichthorn K A 2003 Accelerated molecular dynamics with the bond-boost method J. Chem. Phys. 119 6210-6
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 6210-6216
-
-
Miron, R.A.1
Fichthorn, K.A.2
-
4
-
-
0035584869
-
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
-
DOI 10.1063/1.1415500
-
Henkelman G and Jónsson H 2001 Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table J. Chem. Phys. 115 9657-66 (Pubitemid 33147327)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.21
, pp. 9657-9666
-
-
Henkelman, G.1
Jonsson, H.2
-
5
-
-
0000560869
-
Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms
-
Wales D J and Doye J P K 1997 Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms J. Phys. Chem. A 101 5111-6 (Pubitemid 127578169)
-
(1997)
Journal of Physical Chemistry A
, vol.101
, Issue.28
, pp. 5111-5116
-
-
Wales, D.J.1
Doye, J.P.K.2
-
6
-
-
2942692078
-
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
-
10.1063/1.1724816
-
Goedecker S 2004 Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems J. Chem. Phys. 120 9911-7
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9911-9917
-
-
Goedecker, S.1
-
7
-
-
10444272266
-
BOINC: A system for public-resource computing and storage
-
Proceedings - Fifth IEEE/ACM International Workshop on Grid Computing
-
Anderson D P 2004 Boinc: a system for public-resource computing and storage 5th IEEE/ACM Int. Workshop on Grid Computing (Pittsburgh, PA,) pp 4-10 (Pubitemid 40752119)
-
(2004)
Proceedings - IEEE/ACM International Workshop on Grid Computing
, pp. 4-10
-
-
Anderson, D.P.1
-
8
-
-
21144444258
-
On the performance of the Python programming language for serial and parallel scientific computations
-
Cai X, Langtangen H P and Moe H 2005 On the performance of the python programming language for serial and parallel scientific computations Sci. Program. 13 31-56 (Pubitemid 40878670)
-
(2005)
Scientific Programming
, vol.13
, Issue.1
, pp. 31-56
-
-
Cai, X.1
Langtangen, H.P.2
Moe, H.3
-
10
-
-
33750474087
-
Structural relaxation made simple
-
DOI 10.1103/PhysRevLett.97.170201
-
Bitzek E, Koskinen P, Fähler F, Moseler M and Gumbsch P 2006 Structural relaxation made simple Phys. Rev. Lett. 97 170201 (Pubitemid 44656233)
-
(2006)
Physical Review Letters
, vol.97
, Issue.17
, pp. 170201
-
-
Bitzek, E.1
Koskinen, P.2
Gahler, F.3
Moseler, M.4
Gumbsch, P.5
-
11
-
-
0000135303
-
Methods of conjugate gradients for solving linear systems
-
10.6028/jres.049.044 0091-0635
-
Hestenes M R and Steifel E 1952 Methods of conjugate gradients for solving linear systems J. Res. Natl Bur. Stand. 49 409-36
-
(1952)
J. Res. Natl Bur. Stand.
, vol.49
, pp. 409-436
-
-
Hestenes, M.R.1
Steifel, E.2
-
12
-
-
84966262179
-
Updating quasi-Newton matrices with limited storage
-
10.1090/S0025-5718-1980-0572855-7
-
Nocedal J 1980 Updating quasi-Newton matrices with limited storage Math. Comput. 35 773-82
-
(1980)
Math. Comput.
, vol.35
, pp. 773-782
-
-
Nocedal, J.1
-
13
-
-
0002467378
-
Fast parallel algorithms for short-range molecular dynamics
-
10.1006/jcph.1995.1039
-
Plimpton S 1995 Fast parallel algorithms for short-range molecular dynamics J. Comput. Phys. 117 1-19
-
(1995)
J. Comput. Phys.
, vol.117
, pp. 1-19
-
-
Plimpton, S.1
-
14
-
-
12844286241
-
Abinitio molecular dynamics for liquid metals
-
10.1103/PhysRevB.47.558 0163-1829 B
-
Kresse G and Hafner J 1993 Abinitio molecular dynamics for liquid metals Phys. Rev. B 47 R558-61
-
(1993)
Phys. Rev.
, vol.47
-
-
Kresse, G.1
Hafner, J.2
-
16
-
-
4244079381
-
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
-
10.1103/PhysRevB.29.6443 0163-1829 B
-
Daw M S and Baskes M I 1984 Embedded-atom method: derivation and application to impurities, surfaces, and other defects in metals Phys. Rev. B 29 6443-53
-
(1984)
Phys. Rev.
, vol.29
, pp. 6443-6453
-
-
Daw, M.S.1
Baskes, M.I.2
-
17
-
-
0001100863
-
Accurate interatomic potentials for Ni, Al and Ni3Al
-
10.1557/PROC-82-175 0272-9172
-
Voter A F and Chen S P 1987 Accurate interatomic potentials for Ni, Al and Ni3Al Mater. Res. Soc. Symp. Proc. 82 175-80
-
(1987)
Mater. Res. Soc. Symp. Proc.
, vol.82
, pp. 175-180
-
-
Voter, A.F.1
Chen, S.P.2
-
18
-
-
0030257432
-
A semi-empirical effective medium theory for metals and alloys
-
DOI 10.1016/0039-6028(96)00816-3, PII S0039602896008163
-
Jacobsen K, Stoltze P and Nørskov J K 1996 A semi-empirical effective medium theory for metals and alloys Surf. Sci. 366 394-402 (Pubitemid 126385604)
-
(1996)
Surface Science
, vol.366
, Issue.2
, pp. 394-402
-
-
Jacobsen, K.W.1
Stoltze, P.2
Norskov, J.K.3
-
19
-
-
0034318115
-
Highly optimized empirical potential model of silicon
-
DOI 10.1088/0965-0393/8/6/305
-
Lenosky T J, Sadigh B, Alonso E, Bulatov V V, Diaz de la Rubia T, Kim J, Voter A F and Kress J D 2000 Highly optimized empirical potential model of silicon Modelling Simul. Mater. Sci. Eng. 8 825 (Pubitemid 32073169)
-
(2000)
Modelling and Simulation in Materials Science and Engineering
, vol.8
, Issue.6
, pp. 825-841
-
-
Lenosky, T.J.1
Sadigh, B.2
Alonso, E.3
Bulatov, V.V.4
Diaz De La Rubia, T.5
Kim, J.6
Voter, A.F.7
Kress, J.D.8
-
20
-
-
7544236735
-
Empirical interatomic potential for silicon with improved elastic properties
-
10.1103/PhysRevB.38.9902 0163-1829 B
-
Tersoff J 1988 Empirical interatomic potential for silicon with improved elastic properties Phys. Rev. B 38 9902
-
(1988)
Phys. Rev.
, vol.38
, pp. 9902
-
-
Tersoff, J.1
-
21
-
-
0000590093
-
Interatomic potential for silicon defects and disordered phases
-
10.1103/PhysRevB.58.2539 B
-
Justo J F, Bazant M Z, Kaxiras E, Bulatov V V and Yip S 1998 Interatomic potential for silicon defects and disordered phases Phys. Rev. B 58 2539
-
(1998)
Phys. Rev.
, vol.58
, pp. 2539
-
-
Justo, J.F.1
Bazant, M.Z.2
Kaxiras, E.3
Bulatov, V.V.4
Yip, S.5
-
22
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
10.1063/1.445869
-
Jorgensen W L, Chandrasekhar J, Madura J D, Impey R W and Klein M L 1983 Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 79 926-35
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
23
-
-
84903122406
-
-
Vtsttools 2012 http://theory.cm.utexas.edu/vtsttools - ref-separator -
-
(2012)
Vtsttools
-
-
-
24
-
-
84903137592
-
-
EON distributed computing project
-
EON 2012 distributed computing project http://eon.ices.utexas.edu/ - ref-separator -
-
(2012)
-
-
-
25
-
-
84903177381
-
-
Nordugrid
-
Nordugrid 2012 www.nordugrid.org/arc/ - ref-separator -
-
(2012)
-
-
-
27
-
-
33644660951
-
Introduction to the kinetic Monte Carlo method
-
10.1007/978-1-4020-5295-8-1
-
Voter A F 2007 Introduction to the kinetic Monte Carlo method Radiation Effects in Solids (NATO Science Series II: Mathematics, Physics and Chemistry) ed K E Sickafus et al (Amsterdam: Springer) pp 1-23
-
(2007)
Radiation Effects in Solids
, vol.235
, pp. 1-23
-
-
Voter, A.F.1
Sickafus, K.E.2
-
28
-
-
0000327364
-
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
-
Henkelman G and Jónsson H 1999 A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives J. Chem. Phys. 111 7010-22 (Pubitemid 129579526)
-
(1999)
Journal of Chemical Physics
, vol.111
, Issue.15
, pp. 7010-7022
-
-
Henkelman, G.1
Jonsson, H.2
-
30
-
-
0001476184
-
Defect migration in crystalline silicon
-
10.1103/PhysRevB.59.3969 B
-
Munro L J and Wales D J 1999 Defect migration in crystalline silicon Phys. Rev. B 59 3969
-
(1999)
Phys. Rev.
, vol.59
, pp. 3969
-
-
Munro, L.J.1
Wales, D.J.2
-
32
-
-
52349108658
-
Adaptive kinetic Monte Carlo for first-principles accelerated dynamics
-
10.1063/1.2976010 114104
-
Xu L and Henkelman G 2008 Adaptive kinetic Monte Carlo for first-principles accelerated dynamics J. Chem. Phys. 129 114104
-
(2008)
J. Chem. Phys.
, vol.129
-
-
Xu, L.1
Henkelman, G.2
-
33
-
-
0346914201
-
Monte carlo algorithms with absorbing Markov chains: Fast local algorithms for slow dynamics
-
10.1103/PhysRevLett.74.1
-
Novotny M A 1995 Monte carlo algorithms with absorbing Markov chains: fast local algorithms for slow dynamics Phys. Rev. Lett. 74 1-5
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 1-5
-
-
Novotny, M.A.1
-
35
-
-
84857490062
-
Simulated annealing with coarse graining and distributed computing
-
10.1007/978-3-642-28145-7-4 0302-9743
-
Pedersen A, Berthet J C and Jónsson H 2012 Simulated annealing with coarse graining and distributed computing Lect. Notes Comput. Sci. 7134 34-44
-
(2012)
Lect. Notes Comput. Sci.
, vol.7134
, pp. 34-44
-
-
Pedersen, A.1
Berthet, J.C.2
Jónsson, H.3
-
36
-
-
34548454580
-
Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses
-
DOI 10.1063/1.2769157
-
Mendelev M I, Sordelet D J and Kramer M J 2007 Using atomistic computer simulations to analyze x-ray diffraction data from metallic glasses J. Appl. Phys. 102 043501 (Pubitemid 47353978)
-
(2007)
Journal of Applied Physics
, vol.102
, Issue.4
, pp. 043501
-
-
Mendelev, M.I.1
Sordelet, D.J.2
Kramer, M.J.3
-
37
-
-
0038744169
-
Flexible TIP4P model for molecular dynamics simulation of liquid water
-
DOI 10.1016/S0009-2614(03)00526-8, PII S0009261403005268
-
Lawrence C P and Skinner J L 2003 Flexible TIP4P model for molecular dynamics simulation of liquid water Chem. Phys. Lett. 372 842-7 (Pubitemid 36535688)
-
(2003)
Chemical Physics Letters
, vol.372
, Issue.5-6
, pp. 842-847
-
-
Lawrence, C.P.1
Skinner, J.L.2
-
38
-
-
84863635213
-
Database of atomistic reaction mechanisms with application to kinetic Monte Carlo
-
10.1063/1.4730746 015105
-
Terrell R, Welborn M, Chill S T and Henkelman G 2012 Database of atomistic reaction mechanisms with application to kinetic Monte Carlo J. Chem. Phys. 137 015105
-
(2012)
J. Chem. Phys.
, vol.137
-
-
Terrell, R.1
Welborn, M.2
Chill, S.T.3
Henkelman, G.4
-
39
-
-
0033610078
-
Global optimization of clusters, crystals, and biomolecules
-
DOI 10.1126/science.285.5432.1368
-
Wales D J and Scheraga H A 1999 Global optimization of clusters, crystals, and biomolecules Science 285 1368-72 (Pubitemid 29411661)
-
(1999)
Science
, vol.285
, Issue.5432
, pp. 1368-1372
-
-
Wales, D.J.1
Scheraga, H.A.2
-
41
-
-
0032546709
-
An investigation of two approaches to basin hopping minimization for atomic and molecular clusters
-
PII S000926149800431X
-
White R P and Mayne H R 1998 An investigation of two approaches to basin hopping minimization for atomic and molecular clusters Chem. Phys. Lett. 289 463-8 (Pubitemid 128185997)
-
(1998)
Chemical Physics Letters
, vol.289
, Issue.5-6
, pp. 463-468
-
-
White, R.P.1
Mayne, H.R.2
-
42
-
-
10944246132
-
Basin hopping with occasional jumping
-
DOI 10.1016/j.cplett.2004.10.032, PII S0009261404016082
-
Iwamatsu M and Okabe Y 2004 Basin hopping with occasional jumping Chem. Phys. Lett. 399 396-400 (Pubitemid 40017545)
-
(2004)
Chemical Physics Letters
, vol.399
, Issue.4-6
, pp. 396-400
-
-
Iwamatsu, M.1
Okabe, Y.2
-
43
-
-
79551586433
-
Efficient moves for global geometry optimization methods and their application to binary systems
-
10.1063/1.3530590 044106
-
Sicher M, Mohr S and Goedecker S 2011 Efficient moves for global geometry optimization methods and their application to binary systems J. Chem. Phys. 134 044106
-
(2011)
J. Chem. Phys.
, vol.134
-
-
Sicher, M.1
Mohr, S.2
Goedecker, S.3
-
44
-
-
79551646074
-
Simulation of surface processes
-
10.1073/pnas.1006670108 0027-8424
-
Jónsson H 2011 Simulation of surface processes Proc. Natl Acad. Sci. 108 944-9
-
(2011)
Proc. Natl Acad. Sci.
, vol.108
, pp. 944-949
-
-
Jónsson, H.1
|