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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Bibliographic reference Jain, Anubhav ; Ong, Shyue Ping ; Hautier, Geoffroy ; Chen, Wei ; William Davidson Richards ; et. al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. In: APL Materials, Vol. 1, no. 1, p. 011002-1 (July 2013)
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  1. U.S.D. of Energy, Department of Energy Workshop: Computational Materials Science and Chemistry for Innovation (2010)
  2. Moskowitz S. L., The Advanced Materials Revolution: Technology and Economic Growth in the Age of Globalization (2009)
  3. Schrödinger E., An Undulatory Theory of the Mechanics of Atoms and Molecules, 10.1103/physrev.28.1049
  4. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  5. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  6. Hafner Jürgen, Wolverton Christopher, Ceder Gerbrand, Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research, 10.1557/mrs2006.174
  7. Hautier Geoffroy, Jain Anubhav, Ong Shyue Ping, From the computer to the laboratory: materials discovery and design using first-principles calculations, 10.1007/s10853-012-6424-0
  8. Castelli Ivano E., Landis David D., Thygesen Kristian S., Dahl Søren, Chorkendorff Ib, Jaramillo Thomas F., Jacobsen Karsten W., New cubic perovskites for one- and two-photon water splitting using the computational materials repository, 10.1039/c2ee22341d
  9. Castelli Ivano E., Olsen Thomas, Datta Soumendu, Landis David D., Dahl Søren, Thygesen Kristian S., Jacobsen Karsten W., Computational screening of perovskite metal oxides for optimal solar light capture, 10.1039/c1ee02717d
  10. Yu Liping, Zunger Alex, Identification of Potential Photovoltaic Absorbers Based on First-Principles Spectroscopic Screening of Materials, 10.1103/physrevlett.108.068701
  11. Yang Kesong, Setyawan Wahyu, Wang Shidong, Buongiorno Nardelli Marco, Curtarolo Stefano, A search model for topological insulators with high-throughput robustness descriptors, 10.1038/nmat3332
  12. Ortiz C., Eriksson O., Klintenberg M., Data mining and accelerated electronic structure theory as a tool in the search for new functional materials, 10.1016/j.commatsci.2008.07.016
  13. Setyawan Wahyu, Gaume Romain M., Lam Stephanie, Feigelson Robert S., Curtarolo Stefano, High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials, 10.1021/co200012w
  14. Lin Li-Chiang, Berger Adam H., Martin Richard L., Kim Jihan, Swisher Joseph A., Jariwala Kuldeep, Rycroft Chris H., Bhown Abhoyjit S., Deem Michael W., Haranczyk Maciej, Smit Berend, In silico screening of carbon-capture materials, 10.1038/nmat3336
  15. Armiento Rickard, Kozinsky Boris, Fornari Marco, Ceder Gerbrand, Screening for high-performance piezoelectrics using high-throughput density functional theory, 10.1103/physrevb.84.014103
  16. Wang Shidong, Wang Zhao, Setyawan Wahyu, Mingo Natalio, Curtarolo Stefano, Assessing the Thermoelectric Properties of Sintered Compounds via High-ThroughputAb-InitioCalculations, 10.1103/physrevx.1.021012
  17. Curtarolo Stefano, Setyawan Wahyu, Wang Shidong, Xue Junkai, Yang Kesong, Taylor Richard H., Nelson Lance J., Hart Gus L.W., Sanvito Stefano, Buongiorno-Nardelli Marco, Mingo Natalio, Levy Ohad, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, 10.1016/j.commatsci.2012.02.002
  18. Greeley Jeff, Jaramillo Thomas F., Bonde Jacob, Chorkendorff Ib, Nørskov Jens K., Computational high-throughput screening of electrocatalytic materials for hydrogen evolution, 10.1038/nmat1752
  19. Alapati Sudhakar V., Johnson J. Karl, Sholl David S., Identification of Destabilized Metal Hydrides for Hydrogen Storage Using First Principles Calculations, 10.1021/jp060482m
  20. Lu Jun, Fang Zhigang Zak, Choi Young Joon, Sohn Hong Yong, Potential of Binary Lithium Magnesium Nitride for Hydrogen Storage Applications, 10.1021/jp0733724
  21. Kim Jae Chul, Moore Charles J., Kang Byoungwoo, Hautier Geoffroy, Jain Anubhav, Ceder Gerbrand, Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material, 10.1149/1.3536532
  22. Chen Hailong, Hautier Geoffroy, Jain Anubhav, Moore Charles, Kang Byoungwoo, Doe Robert, Wu Lijun, Zhu Yimei, Tang Yuanzhi, Ceder Gerbrand, Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally, 10.1021/cm203243x
  23. Jain Anubhav, Hautier Geoffroy, Moore Charles, Kang Byoungwoo, Lee Jinhyuk, Chen Hailong, Twu Nancy, Ceder Gerbrand, A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries, 10.1149/2.080205jes
  24. Hautier Geoffroy, Jain Anubhav, Chen Hailong, Moore Charles, Ong Shyue Ping, Ceder Gerbrand, Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations, 10.1039/c1jm12216a
  25. Chen Hailong, Hautier Geoffroy, Ceder Gerbrand, Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates, 10.1021/ja3040834
  26. Hachmann Johannes, Olivares-Amaya Roberto, Atahan-Evrenk Sule, Amador-Bedolla Carlos, Sánchez-Carrera Roel S., Gold-Parker Aryeh, Vogt Leslie, Brockway Anna M., Aspuru-Guzik Alán, The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid, 10.1021/jz200866s
  27. Hummelshøj Jens S., Abild-Pedersen Frank, Studt Felix, Bligaard Thomas, Nørskov Jens K., CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis, 10.1002/anie.201107947
  28. Kresse G., Furthmüller J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, 10.1016/0927-0256(96)00008-0
  29. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  30. Belsky Alec, Hellenbrandt Mariette, Karen Vicky Lynn, Luksch Peter, New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design, 10.1107/s0108768102006948
  31. Bergerhoff G., Hundt R., Sievers R., Brown I. D., The inorganic crystal structure data base, 10.1021/ci00038a003
  32. Woodley Scott M., Catlow Richard, Crystal structure prediction from first principles, 10.1038/nmat2321
  33. Oganov Artem R., Glass Colin W., Crystal structure prediction using ab initio evolutionary techniques: Principles and applications, 10.1063/1.2210932
  34. d’Avezac Mayeul, Luo Jun-Wei, Chanier Thomas, Zunger Alex, Genetic-Algorithm Discovery of a Direct-Gap and Optically Allowed Superstructure from Indirect-Gap Si and Ge Semiconductors, 10.1103/physrevlett.108.027401
  35. Dudiy S. V., Zunger Alex, Searching for Alloy Configurations with Target Physical Properties: Impurity Design via a Genetic Algorithm Inverse Band Structure Approach, 10.1103/physrevlett.97.046401
  36. Hautier Geoffroy, Fischer Chris, Ehrlacher Virginie, Jain Anubhav, Ceder Gerbrand, Data Mined Ionic Substitutions for the Discovery of New Compounds, 10.1021/ic102031h
  37. Hautier Geoffroy, Fischer Christopher C., Jain Anubhav, Mueller Tim, Ceder Gerbrand, Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory, 10.1021/cm100795d
  38. Fischer Christopher C., Tibbetts Kevin J., Morgan Dane, Ceder Gerbrand, Predicting crystal structure by merging data mining with quantum mechanics, 10.1038/nmat1691
  39. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  40. Grindy Scott, Meredig Bryce, Kirklin Scott, Saal James E., Wolverton C., Approaching chemical accuracy with density functional calculations: Diatomic energy corrections, 10.1103/physrevb.87.075150
  41. Lany Stephan, Semiconductor thermochemistry in density functional calculations, 10.1103/physrevb.78.245207
  42. Yan Jun, Hummelshøj Jens S., Nørskov Jens K., Formation energies of group I and II metal oxides using random phase approximation, 10.1103/physrevb.87.075207
  43. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
  44. Persson Kristin A., Waldwick Bryn, Lazic Predrag, Ceder Gerbrand, Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states, 10.1103/physrevb.85.235438
  45. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  46. Heyd Jochen, Peralta Juan E., Scuseria Gustavo E., Martin Richard L., Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional, 10.1063/1.2085170
  47. Chan M. K. Y., Ceder G., Efficient Band Gap Prediction for Solids, 10.1103/physrevlett.105.196403
  48. Runge Erich, Gross E. K. U., Density-Functional Theory for Time-Dependent Systems, 10.1103/physrevlett.52.997
  49. Tran Fabien, Blaha Peter, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, 10.1103/physrevlett.102.226401
  50. Klimeš Jiří, Bowler David R., Michaelides Angelos, Van der Waals density functionals applied to solids, 10.1103/physrevb.83.195131
  51. Rydberg H., Dion M., Jacobson N., Schröder E., Hyldgaard P., Simak S. I., Langreth D. C., Lundqvist B. I., Van der Waals Density Functional for Layered Structures, 10.1103/physrevlett.91.126402
  52. Lundqvist B. I., Andersson Y., Shao H., Chan S., Langreth D. C., Density functional theory including Van Der Waals forces, 10.1002/qua.560560410
  53. Ong Shyue Ping, Jain Anubhav, Hautier Geoffroy, Kang Byoungwoo, Ceder Gerbrand, Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, 10.1016/j.elecom.2010.01.010
  54. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  55. Gunter D., Proceedings of the 5th Workshop on Many-Task Computing on Grids and Supercomputers (MTAGS) (2012)
  56. Ong Shyue Ping, Richards William Davidson, Jain Anubhav, Hautier Geoffroy, Kocher Michael, Cholia Shreyas, Gunter Dan, Chevrier Vincent L., Persson Kristin A., Ceder Gerbrand, Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis, 10.1016/j.commatsci.2012.10.028
  57. Rehr J. J., Albers R. C., Theoretical approaches to x-ray absorption fine structure, 10.1103/revmodphys.72.621
  58. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.-Y., Allan D.C., First-principles computation of material properties: the ABINIT software project, 10.1016/s0927-0256(02)00325-7
  59. Rustad J. R., Density functional calculations of the enthalpies of formation of rare-earth orthophosphates, 10.2138/am.2012.3948
  60. Tran Tuan T., Obrovac M. N., Alloy Negative Electrodes for High Energy Density Metal-Ion Cells, 10.1149/2.083112jes
  61. Meinert Markus, Geisler Manuel P., Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure, 10.1016/j.jmmm.2013.04.025
  62. Bannykh O. A., Russ. Metall., 2, 202 (1984)