Ab initio random structure searching
Open accessAbstract
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density-functional-theory (DFT), is a rapidly growing field. Here we describe our simple, elegant and powerful approach to searching for structures with DFT, which we call ab initio random structure searching (AIRSS). Applications to discovering the structures of solids, point defects, surfaces, and clusters are reviewed. New results for iron clusters on graphene, silicon clusters, polymeric nitrogen, hydrogen-rich lithium hydrides, and boron are presented.
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
The problem of obtaining a complete yet concise description of a molecular or condensed-phase structure is central to many modelling techniques.
“The problem of obtaining a complete yet concise description of a molecular or condensed-phase structure is central to many modelling techniques, including the sampling of rare events 15 and the search for stable structures 2,16,17 .”
From Unsupervised machine learning in atomistic simulations, between predictions and understanding (2019) · cites this paper as [2]
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721 · see citing works
Hohenberg, P., & Kohn, W. (1964) · Physical Review · doi:10.1103/physrev.136.b864 · Cited by 53,541 · see citing works
Adaptation in Natural and Artificial Systems
Holland, J. H. (1992) · The MIT Press eBooks · doi:10.7551/mitpress/1090.001.0001 · Cited by 47,340 · see citing works
Optimization by Simulated Annealing
Kirkpatrick, S., Gelatt, C. D., & Vecchi, M. P. (1983) · Science · doi:10.1126/science.220.4598.671 · Cited by 45,134 · see citing works
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185 · see citing works
First principles methods using CASTEP
Clark, S. J., Segall, M., Pickard, C. J., Hasnip, P. J., Probert, M. I. J., Refson, K., & Payne, M. C. (2005) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1524/zkri.220.5.567.65075 · Cited by 14,674 · see citing works
Self-citationNo free lunch theorems for optimization
Wolpert, D. H., & Macready, W. G. (1997) · IEEE Transactions on Evolutionary Computation · doi:10.1109/4235.585893 · Cited by 14,237 · see citing works
Phonons and related crystal properties from density-functional perturbation theory
Stefano Baroni, A., de Gironcoli, S., Corso, A. D., & Giannozzi, P. (2001) · Reviews of Modern Physics · doi:10.1103/revmodphys.73.515 · Cited by 10,017 · see citing works
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A., & Joannopoulos, J. D. (1992) · Reviews of Modern Physics · doi:10.1103/revmodphys.64.1045 · Cited by 9,693 · see citing works
Laio, A., & Parrinello, M. (2002) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.202427399 · Cited by 5,626 · see citing works
Evolutionary Algorithms in Theory and Practice
Bäck, T. (1996) · Oxford University Press eBooks · doi:10.1093/oso/9780195099713.001.0001 · Cited by 5,123 · see citing works
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
Barducci, A., Bussi, G., & Parrinello, M. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.020603 · Cited by 3,184 · see citing works
Crystal structure prediction via particle-swarm optimization
Wang, Y., Lv, J., Zhu, L., & Ma, Y. (2010) · Physical Review B · doi:10.1103/physrevb.82.094116 · Cited by 2,743 · see citing works
Oganov, A. R., & Glass, C. W. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2210932 · Cited by 2,596 · see citing works
Replica Monte Carlo Simulation of Spin-Glasses
Swendsen, R. H., & Wang, J. (1986) · Physical Review Letters · doi:10.1103/physrevlett.57.2607 · Cited by 2,049 · see citing works
THE PRINCIPLES DETERMINING THE STRUCTURE OF COMPLEX IONIC CRYSTALS
Pauling, L. C. (1929) · Journal of the American Chemical Society · doi:10.1021/ja01379a006 · Cited by 2,013 · see citing works
Theoretical studies of icosahedral C60 and some related species
Stone, A. J., & Wales, D. J. (1986) · Chemical Physics Letters · doi:10.1016/0009-2614(86)80661-3 · Cited by 1,907 · see citing works
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
Baletto, F., & Ferrando, R. (2005) · Reviews of Modern Physics · doi:10.1103/revmodphys.77.371 · Cited by 1,811 · see citing works
Monte Carlo-minimization approach to the multiple-minima problem in protein folding.
Li, Z., & Scheraga, H. A. (1987) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.84.19.6611 · Cited by 1,475 · see citing works
Hydrogen Dominant Metallic Alloys: High Temperature Superconductors?
Ashcroft, N. W. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.187002 · Cited by 1,341 · see citing works
Parallel tempering: Theory, applications, and new perspectives
Earl, D. J., & Deem, M. W. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b509983h · Cited by 1,317 · see citing works
Molecular Geometry Optimization with a Genetic Algorithm
Deaven, D. M., & Ho, K. M. (1995) · Physical Review Letters · doi:10.1103/physrevlett.75.288 · Cited by 1,149 · see citing works
Global Optimization of Clusters, Crystals, and Biomolecules
Wales, D. J., & Scheraga, H. A. (1999) · Science · doi:10.1126/science.285.5432.1368 · Cited by 1,115 · see citing works
High-pressure phases of group-IV, III–V, and II–VI compounds
Mujica, A., Rubio, Á., Muñoz, A., & Needs, R. J. (2003) · Reviews of Modern Physics · doi:10.1103/revmodphys.75.863 · Cited by 1,032 · see citing works
Self-citationParallel Tempering: Theory, Applications, and New PerspectivesPreprint
Earl, D. J., & Deem, M. W. (2008) · Cited by 1,015 · see citing works
One-Particle Properties of an Inhomogeneous Interacting Electron Gas
Sham, L. J., & Kohn, W. (1966) · Physical Review · doi:10.1103/physrev.145.561 · Cited by 1,007 · see citing works
Single-bonded cubic form of nitrogen
Eremets, M. I., Gavriliuk, A. G., Trojan, I. A., et al. (2004) · Nature Materials · doi:10.1038/nmat1146 · Cited by 957 · see citing works
Ionic high-pressure form of elemental boron
Оганов, А. Р., Chen, J., Gatti, C., Ma, Y., Ma, Y., Glass, C. W., Liu, Z., Yu, T., Kurakevych, O. O., & Solozhenko, V. L. (2009) · Nature · doi:10.1038/nature07736 · Cited by 951 · see citing works
Goedecker, S. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1724816 · Cited by 878 · see citing works
Crystal structure prediction from first principles
Woodley, S. M., & Catlow, C. R. A. (2008) · Nature Materials · doi:10.1038/nmat2321 · Cited by 746 · see citing works
Structure of phase III of solid hydrogen
Pickard, C. J., & Needs, R. J. (2007) · Nature Physics · doi:10.1038/nphys625 · Cited by 745 · see citing works
Self-citationSuperconductivity in the intercalated graphite compounds C6Yb and C6Ca
Weller, T. E., Ellerby, M., Saxena, S. S., et al. (2005) · Nature Physics · doi:10.1038/nphys0010 · Cited by 732 · see citing works
High-Pressure Phases of Silane
Pickard, C. J., & Needs, R. J. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.045504 · Cited by 716 · see citing works
Self-citationQuantum annealing: A new method for minimizing multidimensional functions
Finnila, A. B., Gomez, M. A., Sebenik, C., Stenson, C., & Doll, J. D. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)00117-0 · Cited by 698 · see citing works
Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
Johnston, R. L. (2003) · Dalton Transactions · doi:10.1039/b305686d · Cited by 669 · see citing works
Ultrahigh-pressure transitions in solid hydrogen
Mao, H., & Hemley, R. J. (1994) · Reviews of Modern Physics · doi:10.1103/revmodphys.66.671 · Cited by 653 · see citing works
Clathrate Structure of Silicon Na 8 Si 46 and Na x Si 136 ( x < 11)
Kasper, J. S., Hagenmuller, P., Pouchard, M., et al. (1965) · Science · doi:10.1126/science.150.3704.1713 · Cited by 592 · see citing works
Tucker, A. B. (2004) · Chapman & Hall/CRC eBooks · doi:10.1201/9780203494455-34 · Cited by 578 · see citing works
Mackay, A. L., & Terrones, H. (1991) · Nature · doi:10.1038/352762a0 · Cited by 541 · see citing works
Mailhiot, C., Yang, L., & McMahan, A. K. (1992) · Physical review. B, Condensed matter · doi:10.1103/physrevb.46.14419 · Cited by 490 · see citing works
Predicting crystal structure by merging data mining with quantum mechanics
Fischer, C. C., Tibbetts, K., Morgan, D. D., & Ceder, G. (2006) · Nature Materials · doi:10.1038/nmat1691 · Cited by 457 · see citing works
Superconductivity of Bulk CaC 6
Emery, N., Hérold, C., d’Astuto, M., et al. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.087003 · Cited by 444 · see citing works
X-ray diffraction and equation of state of hydrogen at megabar pressures
Loubeyre, P., Toullec, R. L., Häusermann, D. M., et al. (1996) · Nature · doi:10.1038/383702a0 · Cited by 430 · see citing works
Optical studies of solid hydrogen to 320 GPa and evidence for black hydrogen
Loubeyre, P., Occelli, F., & Toullec, R. L. (2002) · Nature · doi:10.1038/416613a · Cited by 416 · see citing works
Neaton, J. B., & Ashcroft, N. W. (1999) · Nature · doi:10.1038/22067 · Cited by 397 · see citing works
Superconductivity in Hydrogen Dominant Materials: Silane
Eremets, M. I., Trojan, I. A., Medvedev, S. A., et al. (2008) · Science · doi:10.1126/science.1153282 · Cited by 397 · see citing works
New high-pressure phases of lithium
Hanfland, M., Syassen, K., Christensen, N. E., et al. (2000) · Nature · doi:10.1038/35041515 · Cited by 389 · see citing works
Price, S. L. (2008) · Accounts of Chemical Research · doi:10.1021/ar800147t · Cited by 360 · see citing works
Evolutionary approach for determining first-principles hamiltonians
Hart, G. L. W., Blüm, V., Walorski, M. J., & Zunger, A. (2005) · Nature Materials · doi:10.1038/nmat1374 · Cited by 308 · see citing works
A little bit of lithium does a lot for hydrogen
Zurek, E., Hoffmann, R., Ashcroft, N. W., et al. (2009) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0908262106 · Cited by 305 · see citing works
Exponential multiplicity of inherent structures
Stillinger, F. H. (1999) · Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics · doi:10.1103/physreve.59.48 · Cited by 300 · see citing works
Cśanyi, G., Littlewood, P. B., Nevidomskyy, A. H., Pickard, C. J., & Simons, B. D. (2005) · Nature Physics · doi:10.1038/nphys119 · Cited by 295 · see citing works
Self-citationSystematic enumeration of crystalline networks
Friedrichs, O. D., Dress, A., Huson, D. H., et al. (1999) · Nature · doi:10.1038/23210 · Cited by 292 · see citing works
High-Pressure Phases of Nitrogen
Pickard, C. J., & Needs, R. J. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.125702 · Cited by 292 · see citing works
Self-citationNovel High Pressure Structures of Polymeric Nitrogen
Ma, Y., Оганов, А. Р., Li, Z., et al. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.065501 · Cited by 287 · see citing works
Direct observation of a pressure-induced metal-to-semiconductor transition in lithium
Matsuoka, T., & Shimizu, K. (2009) · Nature · doi:10.1038/nature07827 · Cited by 269 · see citing works
Aluminium at terapascal pressures
Pickard, C. J., & Needs, R. J. (2010) · Nature Materials · doi:10.1038/nmat2796 · Cited by 245 · see citing works
Self-citationStructure of sulfur clusters using simulated annealing: S2 to S13
Hohl, D., Jones, R., Car, R., et al. (1988) · The Journal of Chemical Physics · doi:10.1063/1.455356 · Cited by 236 · see citing works
Structural consequences of the range of the interatomic potential A menagerie of clusters
Doye, J. P. K., & Wales, D. J. (1997) · Journal of the Chemical Society Faraday Transactions · doi:10.1039/a706221d · Cited by 235 · see citing works
Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to “Metallic Hydrogen”
Feng, J., Grochala, W., Jaroń, T., et al. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.017006 · Cited by 223 · see citing works
Global Optimization on Funneling Landscapes
Leary, R. H. (2000) · Journal of Global Optimization · doi:10.1023/a:1026500301312 · Cited by 221 · see citing works
Tsai, C. J., & Jordan, K. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100145a019 · Cited by 217 · see citing works
Highly compressed ammonia forms an ionic crystal
Pickard, C. J., & Needs, R. J. (2008) · Nature Materials · doi:10.1038/nmat2261 · Cited by 198 · see citing works
Self-citationPrediction of New Phases of Nitrogen at High Pressure from First-Principles Simulations
Mattson, W. D., Sánchez‐Portal, D., Chiesa, S., et al. (2004) · Physical Review Letters · doi:10.1103/physrevlett.93.125501 · Cited by 197 · see citing works
Inorganic clathrate-II materials of group 14: synthetic routes and physical properties
Beekman, M., & Nolas, G. S. (2007) · Journal of Materials Chemistry · doi:10.1039/b706808e · Cited by 192 · see citing works
Evidence of a fcc-hcp Transition in Aluminum at Multimegabar Pressure
Akahama, Y., Nishimura, M., Kinoshita, K., et al. (2006) · Physical Review Letters · doi:10.1103/physrevlett.96.045505 · Cited by 182 · see citing works
Thermodynamics and the global optimization of Lennard-Jones clusters
Doye, J. P. K., Wales, D. J., & Miller, M. A. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477477 · Cited by 180 · see citing works
The structure of selenium clusters — Se3 TO Se8
Hohl, D., Jones, R., Car, R., et al. (1987) · Chemical Physics Letters · doi:10.1016/0009-2614(87)87339-6 · Cited by 179 · see citing works
Superhard Semiconducting Optically Transparent High Pressure Phase of Boron
Zarechnaya, E. Y., Dubrovinsky, L., Dubrovinskaia, N., et al. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.185501 · Cited by 170 · see citing works
Pressure-Induced Hydrogen-Dominant Metallic State in Aluminum Hydride
Goncharenko, I. N., Eremets, M. I., Hanfland, M., et al. (2008) · Physical Review Letters · doi:10.1103/physrevlett.100.045504 · Cited by 164 · see citing works
Rossi, G., & Ferrando, R. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/8/084208 · Cited by 158 · see citing works
High P-T transformations of nitrogen to 170GPa
Gregoryanz, E., Goncharov, A. F., Sanloup, C., et al. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2723069 · Cited by 156 · see citing works
Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys
Feng, J., Hennig, R. G., Ashcroft, N. W., et al. (2008) · Nature · doi:10.1038/nature06442 · Cited by 140 · see citing works
Raman, infrared, and x-ray evidence for new phases of nitrogen at high pressures and temperatures
Gregoryanz, E., Goncharov, A. F., Hemley, R. J., et al. (2002) · Physical review. B, Condensed matter · doi:10.1103/physrevb.66.224108 · Cited by 138 · see citing works
Metallization of aluminum hydride at high pressures: A first-principles study
Pickard, C. J., & Needs, R. J. (2007) · Physical Review B · doi:10.1103/physrevb.76.144114 · Cited by 136 · see citing works
Self-citationOn the hardness of a new boron phase, orthorhombic γ-B28
Solozhenko, V. L., Kurakevych, O. O., & Оганов, А. Р. (2008) · Journal of Superhard Materials · doi:10.3103/s1063457608060117 · Cited by 135 · see citing works
Theoretical study of the molecular-to-nonmolecular transformation of nitrogen at high pressures
Martin, R. M., & Needs, R. J. (1986) · Physical review. B, Condensed matter · doi:10.1103/physrevb.34.5082 · Cited by 132 · see citing works
Self-citationEvolutionary crystal structure prediction as a tool in materials design
Оганов, А. Р., & Glass, C. W. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/6/064210 · Cited by 132 · see citing works
Schön, J. C., & Jansen, M. (2001) · Zeitschrift für Kristallographie - Crystalline Materials · doi:10.1524/zkri.216.6.307.20339 · Cited by 131 · see citing works
High-pressure properties of group IV clathrates
Miguel, A. S., & Toulemonde, P. (2005) · High Pressure Research · doi:10.1080/08957950500319464 · Cited by 131 · see citing works
Dense Low-Coordination Phases of Lithium
Pickard, C. J., & Needs, R. J. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.146401 · Cited by 130 · see citing works
Self-citationSpace-group frequencies for organic compounds
Mighell, A. D., Himes, V. L., & Rodgers, J. R. (1983) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s0108767383001464 · Cited by 124 · see citing works
High-pressure phases of solid nitrogen by Raman and infrared spectroscopy
Bini, R., Ulivi, L., Kreutz, J., et al. (2000) · The Journal of Chemical Physics · doi:10.1063/1.481455 · Cited by 121 · see citing works
Statistical mechanics and morphology of very small atomic clusters
Hoare, M. R., & McInnes, J. A. (1976) · Faraday Discussions of the Chemical Society · doi:10.1039/dc9766100012 · Cited by 120 · see citing works
Amara, P., Hsu, D., & Straub, J. E. (1993) · The Journal of Physical Chemistry · doi:10.1021/j100127a023 · Cited by 120 · see citing works
Metal-Nonmetal Transition in the Boron Group Elements
Häußermann, U., Simak, S. I., Ahuja, R., et al. (2003) · Physical Review Letters · doi:10.1103/physrevlett.90.065701 · Cited by 119 · see citing works
Formation of transition metal hydrides at high pressures
Degtyareva, O., Proctor, J. E., Guillaume, C. L., et al. (2009) · Solid State Communications · doi:10.1016/j.ssc.2009.07.022 · Cited by 108 · see citing works
Spectroscopic studies of the vibrational and electronic properties of solid hydrogen to 285 GPa
Goncharov, A. F., Gregoryanz, E., Hemley, R. J., et al. (2001) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.201528198 · Cited by 106 · see citing works
Interstitial Electronic Localization
Rousseau, B., & Ashcroft, N. W. (2008) · Physical Review Letters · doi:10.1103/physrevlett.101.046407 · Cited by 95 · see citing works
Schön, J. C., Doll, K., & Jansen, M. (2009) · physica status solidi (b) · doi:10.1002/pssb.200945246 · Cited by 94 · see citing works
Corbett, J. D., Garcia, E., Guloy, A. M., Hurng, W. ‐., Kwon, Y., & Leon‐Escamilla, E. A. (1998) · Chemistry of Materials · doi:10.1021/cm980223c · Cited by 94 · see citing works
Characterizing the network topology of the energy landscapes of atomic clusters
Doye, J. P. K., & Massen, C. P. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1850468 · Cited by 93 · see citing works
Hypothetical low-energy chiral framework structure of group 14 elements
Pickard, C. J., & Needs, R. J. (2010) · Physical Review B · doi:10.1103/physrevb.81.014106 · Cited by 92 · see citing works
Self-citationStructures at high pressure from random searching
Pickard, C. J., & Needs, R. J. (2008) · physica status solidi (b) · doi:10.1002/pssb.200880546 · Cited by 87 · see citing works
Self-citationSynthesis of an orthorhombic high pressure boron phase
Zarechnaya, E. Y., Dubrovinsky, L., Dubrovinskaia, N., et al. (2008) · Science and Technology of Advanced Materials · doi:10.1088/1468-6996/9/4/044209 · Cited by 87 · see citing works
Structures of Insulating Phases of Dense Lithium
Yao, Y., Tse, J. S., & Klug, D. D. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.115503 · Cited by 85 · see citing works
X-rayInduced Dissociation of H 2 O and Formation of an O 2 H 2 Alloy at High Pressure
Mao, W. L., Mao, H., Meng, Y., et al. (2006) · Science · doi:10.1126/science.1132884 · Cited by 85 · see citing works
Structural stability of polymeric nitrogen: A first-principles investigation
Wang, X., Tian, F., Wang, L., et al. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3290954 · Cited by 84 · see citing works
Crystal Structure of Ammonia Monohydrate Phase II
Fortes, A. D., Suard, E., Lemée-Cailleau, M. H., Pickard, C. J., & Needs, R. J. (2009) · Journal of the American Chemical Society · doi:10.1021/ja9052569 · Cited by 76 · see citing works
Self-citationGlobal Optimization: Quantum Thermal Annealing with Path Integral Monte Carlo
Lee, Y.-H., & Berne, B. J. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp991868i · Cited by 73 · see citing works
Symmetry, near-symmetry and energetics
Wales, D. J. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00044-x · Cited by 70 · see citing works
Frequency distribution and selection of space groups in inorganic crystal chemistry
Urusov, V. S., & Nadezhina, T. N. (2009) · Journal of Structural Chemistry · doi:10.1007/s10947-009-0186-9 · Cited by 62 · see citing works
Power-law distributions for the areas of the basins of attraction on a potential energy landscape
Massen, C. P., & Doye, J. P. K. (2007) · Physical Review E · doi:10.1103/physreve.75.037101 · Cited by 58 · see citing works
Ensemble approach to simulated annealing
Ruppeiner, G., Pedersen, J. M., & Salamon, P. (1991) · Journal de Physique I · doi:10.1051/jp1:1991146 · Cited by 58 · see citing works
Systematic prediction of crystal structures
Winkler, B., Pickard, C. J., Milman, V., et al. (2001) · Chemical Physics Letters · doi:10.1016/s0009-2614(01)00126-9 · Cited by 56 · see citing works
Self-citationHigh pressure properties of group-IV clathrates
Miguel, A. S., & Toulemonde, P. (2006) · High Pressure Research · doi:10.1080/08957950600646154 · Cited by 54 · see citing works
Hydrogen/silicon complexes in silicon from computational searches
Morris, A. J., Pickard, C. J., & Needs, R. J. (2008) · Physical Review B · doi:10.1103/physrevb.78.184102 · Cited by 53 · see citing works
Self-citationBulk aluminum at high pressure: A first-principles study
Tambe, M. J., Bonini, N., & Marzari, N. (2008) · Physical Review B · doi:10.1103/physrevb.77.172102 · Cited by 52 · see citing works
Ab initio simulation of ammonia monohydrate (NH3⋅H2O) and ammonium hydroxide (NH4OH)
Fortes, A. D., Brodholt, J. P., Wood, I. G., et al. (2001) · The Journal of Chemical Physics · doi:10.1063/1.1398104 · Cited by 50 · see citing works
Cluster optimization simplified by interaction modification
Stillinger, F. H., & Stillinger, D. K. (1990) · The Journal of Chemical Physics · doi:10.1063/1.459003 · Cited by 49 · see citing works
Stable phases of iron at terapascal pressures
Pickard, C. J., & Needs, R. J. (2009) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/21/45/452205 · Cited by 48 · see citing works
Self-citationImproved real-space genetic algorithm for crystal structure and polymorph prediction
Abraham, N. L., & Probert, M. I. J. (2008) · Physical Review B · doi:10.1103/physrevb.77.134117 · Cited by 43 · see citing works
Phase Stability and Broken‐Symmetry Transition of Elemental Lithium up to 140 GPa
Rousseau, R. J., Uehara, K., Klug, D. D., et al. (2005) · ChemPhysChem · doi:10.1002/cphc.200500117 · Cited by 42 · see citing works
Graphite intercalation compounds under pressure: A first-principles density functional theory study
Cśanyi, G., Pickard, C. J., Simons, B. D., et al. (2007) · Physical Review B · doi:10.1103/physrevb.75.085432 · Cited by 39 · see citing works
Self-citationRoger, J., Yahia, M. B., Babizhetskyy, V., et al. (2006) · Journal of Solid State Chemistry · doi:10.1016/j.jssc.2006.04.023 · Cited by 39 · see citing works
Leszczyński, J. (2000) · Parallel Computing · doi:10.1016/s0167-8191(00)00013-2 · Cited by 37 · see citing works
Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches
Morris, A. J., Pickard, C. J., & Needs, R. J. (2009) · Physical Review B · doi:10.1103/physrevb.80.144112 · Cited by 34 · see citing works
Self-citationPickard, C. J., & Needs, R. J. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2812268 · Cited by 32 · see citing works
Self-citationComputer Modeling of allo-Si and allo-Ge Polymorphs
Conesa, J. C. (2002) · The Journal of Physical Chemistry B · doi:10.1021/jp014115g · Cited by 30 · see citing works
Huml, K. (1967) · Acta Crystallographica · doi:10.1107/s0365110x67000052 · Cited by 28 · see citing works
Vibron effective charges in dense hydrogen
Hemley, R. J., Mazin, I. I., Goncharov, A. F., et al. (1997) · Europhysics Letters (EPL) · doi:10.1209/epl/i1997-00163-6 · Cited by 27 · see citing works
Feng, J., Grochala, W., Jaroń, T., et al. (2006) · Physical Review Letters · doi:10.1103/physrevlett.97.119901 · Cited by 25 · see citing works
Altered Reactivity and the Emergence of Ionic Metal Ordered Structures in Li-Cs at High Pressures
Zhang, X., & Zunger, A. (2010) · Physical Review Letters · doi:10.1103/physrevlett.104.245501 · Cited by 23 · see citing works
Dimensional Strategies and the Minimization Problem: Barrier-Avoiding Algorithms
Faken, D. B., Voter, A. F., Freeman, D. L., et al. (1999) · The Journal of Physical Chemistry A · doi:10.1021/jp9920949 · Cited by 23 · see citing works
The statistics of the distribution of crystalline substances among the space groups
Mackay, A. L. (1967) · Acta Crystallographica · doi:10.1107/s0365110x67000623 · Cited by 18 · see citing works
Nowacki, W. (1943) · Helvetica Chimica Acta · doi:10.1002/hlca.19430260210 · Cited by 17 · see citing works
(1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00893-8 · Cited by 17 · see citing works
Revised space-group frequencies for organic compounds
Donohue, J. (1985) · Acta Crystallographica Section A Foundations of Crystallography · doi:10.1107/s010876738500040x · Cited by 16 · see citing works
Fortes, A. D., Suard, E., Lemée-Cailleau, M. H., et al. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3245858 · Cited by 15 · see citing works
Griffiths, G. I. G., Needs, R. J., & Pickard, C. J. (2009) · Physical Review B · doi:10.1103/physrevb.80.184115 · Cited by 12 · see citing works
Self-citationExploring the origins of the power-law properties of energy landscapes: An egg-box model
Massen, C. P., Doye, J. P. K., & Nash, R. W. (2007) · Physica A Statistical Mechanics and its Applications · doi:10.1016/j.physa.2007.04.054 · Cited by 11 · see citing works
Post- PbCl2 phase transformation of TeO2
Sato, T., Funamori, N., Yagi, T., et al. (2005) · Physical Review B · doi:10.1103/physrevb.72.092101 · Cited by 11 · see citing works
Low energy models from scratch: Application to SiNF
Page, Y. L., & Rodgers, J. R. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.11.012 · Cited by 4 · see citing works
Flagged first, then by citations
Research works printed but not linked: 2
- Wales D J 2003 Energy Landscapes (Cambridge: Cambridge University Press)
- Shi Y H and Eberhart R 1998 CEC 1998: Proc. IEEE Congr. on Evolutionary Computation (Piscataway, NJ) p 69
Cited by
Sorted by citations
From DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852 · see citing works
Comparing molecules and solids across structural and alchemical space
De, S., Bartók, A. P., Csányi, G., & Ceriotti, M. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00415f · Cited by 778 · see citing works
Unsupervised machine learning in atomistic simulations, between predictions and understanding
Ceriotti, M. (2019) · The Journal of Chemical Physics · doi:10.1063/1.5091842 · Cited by 173 · see citing works
Application of machine learning for advanced material prediction and design
Chan, C. H., Sun, M., & Huang, B. (2022) · EcoMat · doi:10.1002/eom2.12194 · Cited by 123 · see citing works
Machine learning in materials design: Algorithm and application*
Song, Z., Chen, X., Meng, F., Cheng, G., Wang, C., Sun, Z., & Yin, W.-J. (2020) · Chinese Physics B · doi:10.1088/1674-1056/abc0e3 · Cited by 63 · see citing works
Generative AI for crystal structures: A review
De Breuck, P.-P., Wang, H.-C., Rignanese, G.-M., Botti, S., & Marques, M. A. L. (2025) · npj Computational Materials · doi:10.1038/s41524-025-01881-2 · Cited by 24 · see citing works
- Authors
- Pickard, C. J., & Needs, R. J.
- Affiliations
- University College London (GB)
- University of Cambridge (GB)
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 2011-01-05
- Volume
- 23
- Issue
- 5
- Pages
- 053201
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2139062161
- Cited by
- 1,302
- References
- 133
- Citations by year
- 2026: 78 · 2025: 115 · 2024: 105 · 2023: 103 · 2022: 88 · 2021: 136 · 2020: 172 · 2019: 78 · 2018: 91 · 2017: 80 · 2016: 63 · 2015: 59 · 2014: 57 · 2013: 35 · 2012: 28
- FWCI
- 20.85
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Journal of Physics Condensed Matter (publishedVersion)
- PubMed (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- UCL Discovery (University College London) (submittedVersion)
- arXiv (Cornell University)
- Funders
- Engineering and Physical Sciences Research Council (EP/G007489/2, EP/F032773/1)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Earth and Planetary Sciences › Geophysics › High-pressure geophysics and materials
- Keywords
- ab initio random structure searching, structure discovery, density functional theory, point defects, surfaces, clusters, silicon clusters, polymeric nitrogen, boron
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
