[1] |
S. R. Bahn and K. W. Jacobsen, “An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code,” Computing in Science and Engineering 4(3), 56–66 (2002). |

[2] |
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, “Real-space grid implementation of the projector augmented wave method,” Phys. Rev. B 71(3), 35109 (2005) [doi:10.1103/PhysRevB.71.035109]. |

[3] |
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dułak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, et al., “Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method,” Journal of Physics Condensed Matter 22(2), 3202 (2010) [doi:10.1088/0953-8984/22/25/253202]. |

[4] |
J. Yan, J. J. Mortensen, K. W. Jacobsen, and K. S. Thygesen, “Linear density response function in the projector augmented wave method: Applications to solids, surfaces, and interfaces,” Phys. Rev. B {83}({24}), 245122 (2011) [doi:{10.1103/PhysRevB.83.245122}]. |

[5] |
J. Yan, K. W. Jacobsen, and K. S. Thygesen, “Optical properties of bulk semiconductors and graphene/boron nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected density functional energies,” Phys. Rev. B 86(4), 45208 (2012) [doi:10.1103/PhysRevB.86.045208]. |

[6] |
D. D. Landis, J. S. Hummelshøj, S. Nestorov, J. Greeley, M. Dulak, T. Bligaard, J. K. Nørskov, and K. W. Jacobsen, “The Computational Materials Repository,” Computing in Science and Engineering 14(6), 51–57 (2012) [doi:10.1109/MCSE.2012.16]. |

[7] |
J. J. Mortensen, K. Kaasbjerg, S. L. Frederiksen, J. K. Nørskov, J. P. Sethna, and K. W. Jacobsen, “Bayesian Error Estimation in Density-Functional Theory,” Phys. Rev. Lett. 95(2), 216401–216404 (2005) [doi:10.1103/PhysRevLett.95.216401]. |

[8] |
V. Petzold, T. Bligaard, and K. W. Jacobsen, “Construction of New Electronic Density Functionals with Error Estimation Through Fitting,” Topics in Catalysis 55(5-6), 402–417 (2012) [doi:10.1007/s11244-012-9801-7]. |

[9] |
J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, “Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation,” Phys. Rev. B 85(2), 235149 (2012) [doi:10.1103/PhysRevB.85.235149]. |

[10] |
I. E. Castelli, T. Olsen, S. Datta, D. D. Landis, S. Dahl, K. S. Thygesen, and K. W. Jacobsen, “Computational screening of perovskite metal oxides for optimal solar light capture,” Energy Environ. Sci. 5(2), 5814 (2012) [doi:10.1039/c1ee02717d]. |

[11] |
I. E. Castelli, D. D. Landis, K. S. Thygesen, S. Dahl, I. Chorkendorff, T. F. Jaramillo, and K. W. Jacobsen, “New cubic perovskites for one- and two-photon water splitting using the computational materials repository,” Energy Environ. Sci. 5(10), 9034 (2012) [doi:10.1039/c2ee22341d]. |

[12] |
A. Jain, I. E. Castelli, G. Hautier, D. H. Bailey, and K. W. Jacobsen, “Performance of genetic algorithms in search for water splitting perovskites,” Journal of Materials Science 48, 6519–6534 (2013) [doi:10.1007/s10853-013-7448-9]. |

[13] |
I. E. Castelli, K. S. Thygesen, and K. W. Jacobsen, “Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting,” presented at MRS Proceedings, 22 March 2013, mrsf12–1523–qq07–06 [doi:10.1557/opl.2013.450]. |

[14] |
I. E. Castelli, J. M. Garcia-Lastra, F. Hüser, K. S. Thygesen, and K. W. Jacobsen, “Stability and bandgaps of layered perovskites for one- and two-photon water splitting,” New Journal Of Physics 15(10), 105026 (2013) [doi:10.1088/1367-2630/15/10/105026]. |