-
2
-
-
33947617894
-
Global space-group optimization problem: Finding the stablest crystal structure without constraints
-
G. Trimarchi, and A. Zunger Global space-group optimization problem: finding the stablest crystal structure without constraints Physical Review B 75 10 2007 104113
-
(2007)
Physical Review B
, vol.75
, Issue.10
, pp. 104113
-
-
Trimarchi, G.1
Zunger, A.2
-
3
-
-
33744917515
-
A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction
-
N.L. Abraham, and M.I.J. Probert A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction Physical Review B 73 2006 224104
-
(2006)
Physical Review B
, vol.73
, pp. 224104
-
-
Abraham, N.L.1
Probert, M.I.J.2
-
4
-
-
78449232106
-
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
-
D.C. Lonie, and E. Zurek XtalOpt: an open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications 182 2 2011 372 387
-
(2011)
Computer Physics Communications
, vol.182
, Issue.2
, pp. 372-387
-
-
Lonie, D.C.1
Zurek, E.2
-
5
-
-
79961033816
-
Pressure-induced structural transitions in europium to 92 GPa
-
W. Bi, Y. Meng, R.S. Kumar, A.L. Cornelius, W.W. Tipton, R.G. Hennig, Y. Zhang, C. Chen, and J.S. Schilling Pressure-induced structural transitions in europium to 92 GPa Physical Review B 83 2011 104106
-
(2011)
Physical Review B
, vol.83
, pp. 104106
-
-
Bi, W.1
Meng, Y.2
Kumar, R.S.3
Cornelius, A.L.4
Tipton, W.W.5
Hennig, R.G.6
Zhang, Y.7
Chen, C.8
Schilling, J.S.9
-
6
-
-
78649276528
-
New superconducting and semiconducting Fe-B compounds predicted with an Ab Initio evolutionary search
-
A.N. Kolmogorov, S. Shah, E.R. Margine, A.F. Bialon, T. Hammerschmidt, and R. Drautz New superconducting and semiconducting Fe-B compounds predicted with an Ab Initio evolutionary search Physical Review Letters 105 2010 217003
-
(2010)
Physical Review Letters
, vol.105
, pp. 217003
-
-
Kolmogorov, A.N.1
Shah, S.2
Margine, E.R.3
Bialon, A.F.4
Hammerschmidt, T.5
Drautz, R.6
-
7
-
-
0029790917
-
First step towards planning of syntheses in solid-state chemistry: Determination of promising structure candidates by global optimization
-
J.C. Schön, and M. Jansen First step towards planning of syntheses in solid-state chemistry: determination of promising structure candidates by global optimization Angewandte Chemie International Edition in English 35 12 1996 1286 1304
-
(1996)
Angewandte Chemie International Edition in English
, vol.35
, Issue.12
, pp. 1286-1304
-
-
Schön, J.C.1
Jansen, M.2
-
8
-
-
2942692078
-
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
-
S. Goedecker Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems Journal of Chemical Physics 120 21 2004 9911 9917
-
(2004)
Journal of Chemical Physics
, vol.120
, Issue.21
, pp. 9911-9917
-
-
Goedecker, S.1
-
9
-
-
0000560869
-
Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms
-
D.J. Wales, and J.P.K. Doye Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms The Journal of Physical Chemistry A 101 28 1997 5111 5116
-
(1997)
The Journal of Physical Chemistry A
, vol.101
, Issue.28
, pp. 5111-5116
-
-
Wales, D.J.1
Doye, J.P.K.2
-
11
-
-
38549139481
-
Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys
-
J. Feng, R.G. Hennig, N.W. Ashcroft, and R. Hoffmann Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys Nature 451 2008 445
-
(2008)
Nature
, vol.451
, pp. 445
-
-
Feng, J.1
Hennig, R.G.2
Ashcroft, N.W.3
Hoffmann, R.4
-
12
-
-
77957558333
-
Crystal structure prediction via particle-swarm optimization
-
Y. Wang, J. Lv, L. Zhu, and Y. Ma Crystal structure prediction via particle-swarm optimization Physical Review B 82 2010 094116
-
(2010)
Physical Review B
, vol.82
, pp. 094116
-
-
Wang, Y.1
Lv, J.2
Zhu, L.3
Ma, Y.4
-
15
-
-
70349568754
-
QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
-
(19 pages)
-
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Journal of Physics: Condensed Matter 21 39 2009 395502 (19 pages)
-
(2009)
Journal of Physics: Condensed Matter
, vol.21
, Issue.39
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Dal Corso, A.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
16
-
-
0242341371
-
The general utility lattice program (gulp)
-
J.D. Gale, and A.L. Rohl The general utility lattice program (gulp) Molecular Simulation 29 2003 291
-
(2003)
Molecular Simulation
, vol.29
, pp. 291
-
-
Gale, J.D.1
Rohl, A.L.2
-
17
-
-
84957809573
-
Contemporary evolution strategies
-
F. Morán, A. Moreno, J. Merelo, P. Chacón, Lecture Notes in Computer Science Springer Berlin, Heidelberg
-
H.-P. Schwefel, and G. Rudolph Contemporary evolution strategies F. Morán, A. Moreno, J. Merelo, P. Chacón, Advances in Artificial Life Lecture Notes in Computer Science vol. 929 1995 Springer Berlin, Heidelberg 891 907
-
(1995)
Advances in Artificial Life
, vol.929
, pp. 891-907
-
-
Schwefel, H.-P.1
Rudolph, G.2
-
18
-
-
33745634670
-
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
-
A.R. Oganov, and C.W. Glass Crystal structure prediction using ab initio evolutionary techniques: principles and applications Journal of Chemical Physics 124 24 2006 244704
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.24
, pp. 244704
-
-
Oganov, A.R.1
Glass, C.W.2
-
19
-
-
59749090284
-
Structure prediction of titania phases: Implementation of darwinian versus lamarckian concepts in an evolutionary algorithm
-
S. Woodley, and C. Catlow Structure prediction of titania phases: implementation of darwinian versus lamarckian concepts in an evolutionary algorithm Computational Materials Science 45 1 2009 84 95
-
(2009)
Computational Materials Science
, vol.45
, Issue.1
, pp. 84-95
-
-
Woodley, S.1
Catlow, C.2
-
20
-
-
33744478421
-
Larger water clusters with edges and corners on their way to ice: Structural trends elucidated with an improved parallel evolutionary algorithm
-
B. Bandow, and B. Hartke Larger water clusters with edges and corners on their way to ice: structural trends elucidated with an improved parallel evolutionary algorithm The Journal of Physical Chemistry A 110 17 2006 5809 5822
-
(2006)
The Journal of Physical Chemistry A
, vol.110
, Issue.17
, pp. 5809-5822
-
-
Bandow, B.1
Hartke, B.2
-
22
-
-
77949826663
-
Crystal structures classifier for an evolutionary algorithm structure predictor
-
M. Valle, A.R. Oganov, Crystal structures classifier for an evolutionary algorithm structure predictor, in: IEEE Symposium on Visual Analytics Science and Technology, 2008, VAST'08, 2008, pp. 11-18.
-
(2008)
IEEE Symposium on Visual Analytics Science and Technology, 2008, VAST'08
, pp. 11-18
-
-
Valle, M.1
Oganov, A.R.2
-
23
-
-
62549091904
-
How to quantify energy landscapes of solids
-
A.R. Oganov, and M. Valle How to quantify energy landscapes of solids The Journal of Chemical Physics 130 10 2009 104504
-
(2009)
The Journal of Chemical Physics
, vol.130
, Issue.10
, pp. 104504
-
-
Oganov, A.R.1
Valle, M.2
-
24
-
-
77955956946
-
Crystal fingerprint space - A novel paradigm for studying crystal-structure sets
-
M. Valle, and A.R. Oganov Crystal fingerprint space - a novel paradigm for studying crystal-structure sets Acta Crystallographica Section A 66 5 2010 507 517
-
(2010)
Acta Crystallographica Section A
, vol.66
, Issue.5
, pp. 507-517
-
-
Valle, M.1
Oganov, A.R.2
-
25
-
-
84855428933
-
Identifying duplicate crystal structures: XtalComp, an open-source solution
-
D.C. Lonie, and E. Zurek Identifying duplicate crystal structures: XtalComp, an open-source solution Computer Physics Communications 183 3 2012 690 697
-
(2012)
Computer Physics Communications
, vol.183
, Issue.3
, pp. 690-697
-
-
Lonie, D.C.1
Zurek, E.2
-
26
-
-
84863092739
-
CALYPSO: A method for crystal structure prediction
-
Y. Wang, J. Lv, L. Zhu, and Y. Ma CALYPSO: a method for crystal structure prediction Computer Physics Communications 183 10 2012 2063 2070
-
(2012)
Computer Physics Communications
, vol.183
, Issue.10
, pp. 2063-2070
-
-
Wang, Y.1
Lv, J.2
Zhu, L.3
Ma, Y.4
-
27
-
-
0019550047
-
Convergence of a random optimization method for constrained optimization problems
-
N. Baba Convergence of a random optimization method for constrained optimization problems Journal of Optimization Theory and Applications 33 1981 451 461
-
(1981)
Journal of Optimization Theory and Applications
, vol.33
, pp. 451-461
-
-
Baba, N.1
-
29
-
-
84875213348
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/Al.pbe-n-van.UPF.
-
-
-
-
30
-
-
0346388342
-
New developments in the inorganic crystal structure database (ICSD): Accessibility in support of materials research and design
-
A. Belsky, M. Hellenbrandt, V.L. Karen, and P. Luksch New developments in the inorganic crystal structure database (ICSD): accessibility in support of materials research and design Acta Crystallographica Section B 58 3 Part 1 2002 364 369
-
(2002)
Acta Crystallographica Section B
, vol.58
, Issue.3 PART 1
, pp. 364-369
-
-
Belsky, A.1
Hellenbrandt, M.2
Karen, V.L.3
Luksch, P.4
-
31
-
-
84875213133
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/Ga.pbe-n-van.UPF.
-
-
-
-
32
-
-
84875212195
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/In.pbe-d-rrkjus.UPF.
-
-
-
-
33
-
-
84875219206
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/Tl.pz-d-van.UPF.
-
-
-
-
34
-
-
84875225277
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/C.pbe-van-ak.UPF.
-
-
-
-
35
-
-
0036572216
-
An object-oriented scripting interface to a legacy electronic structure code
-
S.R. Bahn, and K.W. Jacobsen An object-oriented scripting interface to a legacy electronic structure code Computational Science & Engineering 4 3 2002 56 66
-
(2002)
Computational Science & Engineering
, vol.4
, Issue.3
, pp. 56-66
-
-
Bahn, S.R.1
Jacobsen, K.W.2
-
37
-
-
33745941132
-
Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
-
J. Kunstmann, and A. Quandt Broad boron sheets and boron nanotubes: an ab initio study of structural, electronic, and mechanical properties Physical Review B 74 2006 035413
-
(2006)
Physical Review B
, vol.74
, pp. 035413
-
-
Kunstmann, J.1
Quandt, A.2
-
38
-
-
31044436636
-
First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron
-
K.C. Lau, R. Pati, R. Pandey, and A.C. Pineda First-principles study of the stability and electronic properties of sheets and nanotubes of elemental boron Chemical Physics Letters 418 4-6 2006 549 554
-
(2006)
Chemical Physics Letters
, vol.418
, Issue.46
, pp. 549-554
-
-
Lau, K.C.1
Pati, R.2
Pandey, R.3
Pineda, A.C.4
-
39
-
-
33847760291
-
Stability and electronic properties of atomistically-engineered 2D boron sheets
-
K.C. Lau, and R. Pandey Stability and electronic properties of atomistically-engineered 2D boron sheets The Journal of Physical Chemistry C 111 7 2007 2906 2912
-
(2007)
The Journal of Physical Chemistry C
, vol.111
, Issue.7
, pp. 2906-2912
-
-
Lau, K.C.1
Pandey, R.2
-
40
-
-
51049100181
-
Thermodynamic stability of novel boron sheet configurations
-
K.C. Lau, and R. Pandey Thermodynamic stability of novel boron sheet configurations The Journal of Physical Chemistry B 112 33 2008 10217 10220
-
(2008)
The Journal of Physical Chemistry B
, vol.112
, Issue.33
, pp. 10217-10220
-
-
Lau, K.C.1
Pandey, R.2
-
41
-
-
34548792831
-
Novel precursors for boron nanotubes: The competition of two-center and three-center bonding in boron sheets
-
H. Tang, and S. Ismail-Beigi Novel precursors for boron nanotubes: the competition of two-center and three-center bonding in boron sheets Physical Review Letters 99 11 2007 115501
-
(2007)
Physical Review Letters
, vol.99
, Issue.11
, pp. 115501
-
-
Tang, H.1
Ismail-Beigi, S.2
-
42
-
-
84875227537
-
-
January 2013
-
January 2013. http://www.quantum-espresso.org/wp-content/uploads/upf- files/B.pbe-n-van-ak.UPF.
-
-
-
|