A high-throughput infrastructure for density functional theory calculations

[1]  Anubhav Jain,et al.  Synthesis and Electrochemical Properties of Monoclinic LiMnBO3 as a Li Intercalation Material , 2011 .

[2]  Shyue Ping Ong,et al.  Comparison of Small Polaron Migration and Phase Separation in Olivine LiMnPO₄ and LiFePO₄ using Hybrid Density Functional Theory , 2011 .

[3]  A N Kolmogorov,et al.  New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. , 2010, Physical review letters.

[4]  G. Ceder,et al.  Efficient band gap prediction for solids. , 2010, Physical review letters.

[5]  Shyue Ping Ong,et al.  Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds , 2010 .

[6]  Anubhav Jain,et al.  Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory , 2010 .

[7]  Anubhav Jain,et al.  Ab initio screening of metal sorbents for elemental mercury capture in syngas streams , 2010 .

[8]  Stefano Curtarolo,et al.  High-throughput electronic band structure calculations: Challenges and tools , 2010, 1004.2974.

[9]  Anubhav Jain,et al.  Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations , 2010 .

[10]  J Rossmeisl,et al.  Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project. , 2009, The Journal of chemical physics.

[11]  G. Hautier,et al.  First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium , 2009 .

[12]  J. Perdew,et al.  Assessing the performance of recent density functionals for bulk solids , 2009, 0903.4037.

[13]  Byoungwoo Kang,et al.  Battery materials for ultrafast charging and discharging , 2009, Nature.

[14]  Jens K. Nørskov,et al.  Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction , 2009 .

[15]  Thomas Bligaard,et al.  Virtual materials design using databases of calculated materials properties , 2009 .

[16]  R. King,et al.  Computational inorganic and bioinorganic chemistry , 2009 .

[17]  Kieron Burke,et al.  Which functional should I choose , 2009 .

[18]  Kishalay Mitra,et al.  Genetic algorithms in polymeric material production, design, processing and other applications: a review , 2008 .

[19]  M. Klintenberg,et al.  Data mining and accelerated electronic structure theory as a tool in the search for new functional materials , 2008, 0808.2125.

[20]  Kristin A. Persson,et al.  First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium , 2008 .

[21]  Stefano Curtarolo,et al.  Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors , 2008, 0806.0061.

[22]  Lei Wang,et al.  Li−Fe−P−O2 Phase Diagram from First Principles Calculations , 2008 .

[23]  D. J. Scott,et al.  Design of Electroceramic Materials Using Artificial Neural Networks and Multiobjective Evolutionary Algorithms , 2008, J. Chem. Inf. Model..

[24]  Stephan Lany,et al.  Semiconductor Thermochemistry in Density Functional Calculations , 2008 .

[25]  AgY AgTi,et al.  Accuracy of ab initio methods in predicting the crystal structures of metals : review of 80 binary alloys , 2008 .

[26]  Georg Kresse,et al.  Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations , 2007 .

[27]  J. Nørskov,et al.  Large-scale, density functional theory-based screening of alloys for hydrogen evolution , 2007 .

[28]  J. Nørskov,et al.  Electronic-Structure-Based Design of Ordered Alloys , 2006 .

[29]  Stefano Curtarolo,et al.  Data-Mining-Driven Quantum Mechanics for the Prediction of Structure , 2006 .

[30]  J. Nørskov,et al.  Computational high-throughput screening of electrocatalytic materials for hydrogen evolution , 2006, Nature materials.

[31]  Gerbrand Ceder,et al.  Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research , 2006 .

[32]  George A. Gazonas,et al.  Genetic algorithm optimization of phononic bandgap structures , 2006 .

[33]  G. Madsen,et al.  Automated search for new thermoelectric materials: the case of LiZnSb. , 2006, Journal of the American Chemical Society.

[34]  G. Scuseria,et al.  Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals. , 2006, The Journal of chemical physics.

[35]  N. Marzari,et al.  Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. , 2006, Physical review letters.

[36]  Kristin A. Persson,et al.  Ab initio study of the composition dependence of the pressure‐induced spin transition in the (Mg1−x,Fex)O system , 2006 .

[37]  Gerbrand Ceder,et al.  Predicting crystal structure by merging data mining with quantum mechanics , 2006, Nature materials.

[38]  A. Oganov,et al.  Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.

[39]  Gerbrand Ceder,et al.  Oxidation energies of transition metal oxides within the GGA+U framework , 2006 .

[40]  Thomas Bligaard,et al.  Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts , 2006 .

[41]  Kristin A. Persson,et al.  Spin transitions in the Fe x Mn 1-x S 2 system , 2006 .

[42]  Ying Shirley Meng,et al.  Electrodes with High Power and High Capacity for Rechargeable Lithium Batteries , 2006, Science.

[43]  J. C. Schön,et al.  CMPZ– an algorithm for the efficient comparison of periodic structures , 2006 .

[44]  Richard L. Martin,et al.  Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. , 2005, The Journal of chemical physics.

[45]  Rüdiger Mack,et al.  FIZ Karlsruhe , 2005, Inf. Serv. Use.

[46]  Stefano Curtarolo,et al.  Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys , 2005, cond-mat/0502465.

[47]  G. Ceder,et al.  THE LI INTERCALATION POTENTIAL OF LIMPO4 AND LIMSIO4 OLIVINES WITH M = FE, MN, CO, NI , 2004, cond-mat/0506111.

[48]  M. Mavrikakis,et al.  Alloy catalysts designed from first principles , 2004, Nature materials.

[49]  G. Ceder,et al.  The electronic structure and band gap of LiFePO4 and LiMnPO4 , 2004, cond-mat/0506125.

[50]  G. Ceder,et al.  Towards more accurate First Principles prediction of redox potentials in transition-metal compounds with LDA+U , 2004, cond-mat/0406382.

[51]  Nirupam Chakraborti,et al.  Genetic algorithms in materials design and processing , 2004 .

[52]  Yi Wang,et al.  Ab initio lattice stability in comparison with CALPHAD lattice stability , 2004 .

[53]  Scott M. Woodley,et al.  Prediction of crystal structures using evolutionary algorithms and related techniques , 2004 .

[54]  Roy L. Johnston,et al.  Applications of Evolutionary Computation in Chemistry , 2004 .

[55]  G. Scuseria,et al.  Hybrid functionals based on a screened Coulomb potential , 2003 .

[56]  R. Ramesh,et al.  Epitaxial BiFeO3 Multiferroic Thin Film Heterostructures , 2003, Science.

[57]  Douglas S. Galvao,et al.  Designing conducting polymers using genetic algorithms , 2002 .

[58]  J. Nørskov,et al.  Combined electronic structure and evolutionary search approach to materials design. , 2002, Physical review letters.

[59]  Naoko Tatara,et al.  A Web-Base Data System for Electronic Structures by First Principles Approach , 2000 .

[60]  L. A. Montoro,et al.  Electronic structure of the transition metal ions in LiCoO2, LiNiO2 and LiCo0.5Ni0.5O2 , 1999 .

[61]  J. Nørskov,et al.  Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals , 1999 .

[62]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[63]  Shuichi Iwata,et al.  The Linus Pauling file (LPF) and its application to materials design , 1998 .

[64]  M. Cohen.  Predicting new materials and their properties , 1998 .

[65]  C. Humphreys,et al.  Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study , 1998 .

[66]  H. Burzlaff,et al.  A Procedure for the Clasification of Non‐Organic Crystal Structures. I. Theoretical Background , 1997 .

[67]  K. Burke,et al.  Rationale for mixing exact exchange with density functional approximations , 1996 .

[68]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[69]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[70]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[71]  D. M. Deaven,et al.  Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.

[72]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[73]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[74]  A. Becke.  A New Mixing of Hartree-Fock and Local Density-Functional Theories , 1993 .

[75]  Michael Stonebraker,et al.  The POSTGRES next generation database management system , 1991, CACM.

[76]  V. Anisimov,et al.  Band theory and Mott insulators: Hubbard U instead of Stoner I. , 1991, Physical review. B, Condensed matter.

[77]  Michael O'Keeffe,et al.  Bond-valence parameters for solids , 1991 .

[78]  Michael Stonebraker,et al.  The design of POSTGRES , 1986, SIGMOD '86.

[79]  A. Zunger,et al.  A new method for diagonalising large matrices , 1985 .

[80]  Andreas Reuter,et al.  Principles of transaction-oriented database recovery , 1983, CSUR.

[81]  I. D. Brown,et al.  The inorganic crystal structure data base , 1983, J. Chem. Inf. Comput. Sci..

[82]  E. F. Codd,et al.  A relational model of data for large shared data banks , 1970, CACM.

[83]  G. Diercksen,et al.  Methods in Computational Molecular Physics , 1983 .

[84]  I. D. Brown,et al.  INORGANIC CRYSTAL STRUCTURE DATABASE , 1981 .

[85]  G. Kerker.  Efficient iteration scheme for self-consistent pseudopotential calculations , 1981 .

[86]  P. Pulay.  Convergence acceleration of iterative sequences. the case of scf iteration , 1980 .

[87]  John P. Perdew,et al.  Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works , 1980 .

[88]  J. Joannopoulos,et al.  Local pseudopotential theory for transition metals , 1977 .

[89]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[90]  Peter P. Chen.  The entity-relationship model: toward a unified view of data , 1975, VLDB '75.

[91]  Volker Heine,et al.  The Fitting of Pseudopotentials to Experimental Data and Their Subsequent Application , 1970 .

[92]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[93]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[94]  R. Johannesen.  An Introduction to Transition-Metal Chemistry. Ligand-Field Theory. , 1961 .

[95]  J. C. Phillips,et al.  Energy-Band Interpolation Scheme Based on a Pseudopotential , 1958 .