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ORCID ID:  0000-0002-8815-4594
Scopus Author ID:  55253976800


  • W. P. Huhn and V. Blum, “103 Compound Band Structure Benchmark Set, With and Without Spin-Orbit Coupling (WIEN2k, DFT, PBE, Benchmark Settings)” (2017, doi:10.1712/NOMAD/2017.04.27-1)
  • W. P. Huhn and V. Blum, “103 Compound Band Structure Benchmark Set, With and Without Spin-Orbit Coupling (FHI-aims, DFT, PBE, Benchmark Settings)” (2017, doi:10.1712/NOMAD/2017.04.27-2)
  • W. P. Huhn and V. Blum, “103 Compound Band Structure Benchmark Set, With and Without Spin-Orbit Coupling (FHI-aims, DFT, HSE06 and PBE, Tight Production Settings)” (2017, doi:10.1712/NOMAD/2017.04.27-3)


  • M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O’Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, V. W.-Z. Yu, “The CECAM Electronic Structure Library and the Modular Software Development Paradigm” (J. Chem. Phys., accepted, preprint at arXiv:2005.05756)
  • W. Huhn, B. Lange, V. W-.Z. Yu, M. Yoon, V. Blum, “GPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions” (Comput. Phys. Commun., 2020, doi:10.1016/j.cpc.2020.107314)
  • V. W.-Z. Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P. Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, L. Lin, J. Lu, J. Moussa, J. E. Roman, A. Vázquez-Mayagoitia, C. Yang, V. Blum, “ELSI — An Open Infrastructure for Electronic Structure Solvers” (Comput. Phys. Comm, 2020, doi:10.1016/j.cpc.2020.107459)
  • C. Liu, W. Huhn, K.-Z. Du, A. Vázquez-Mayagoitia, D. Dirkes, W. You, Y. Kanai, D. B. Mitzi, V. Blum, “Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites” (Phys. Rev. Lett., 2018, doi:10.1103/PhysRevLett.121.146401) . Featured on the National Science Foundation (NSF) homepage on October 8th, 2018 at .
  • G. Wessler, T. Zhu, J.-P. Sun, A. Harrell, W. Huhn, V. Blum, D. Mitzi, “Band Gap Tailoring and Structure-Composition Relationship Within the Alloyed Semiconductor Cu2BaGe1-xSnxSe4” (Chem. Mater., 2018, doi:10.1021/acs.chemmater.8b03380)
  • V. W.-Z. Yu, F. Corsetti, A. García, W. P. Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, A. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum, “ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers” (Comput. Phys. Comm, 2018, doi:10.1016/j.cpc.2017.09.007)
  • T. Zhu, W. P. Huhn, G. C. Wessler, D. Shin, B. Saparov, D. B. Mitzi, V. Blum, “I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin Film Photovoltaics” (Chem. Mater., 2017, doi:10.1021/acs.chemmater.7b02638)
  • W. P. Huhn and V. Blum, “One-Hundred-Three Compound Band-Structure Benchmark of Post-Self-Consistent Spin-Orbit Coupling Treatments in Density Functional Theory” (Phys. Rev. Mater., 2017, doi:10.1103/PhysRevMaterials.1.033803)
  • S. K. Wallace, K. L. Svane, W. P. Huhn, T. Zhu, D. B. Mitzi, V. Blum, A. Walsh, “Candidate Photoferroic Absorber Materials for Thin-Film Solar Cells from Naturally Occurring Minerals: Enargite, Stephanite, and Bournonite” (Sustain. Energy Fuels, 2017, doi:10.1039/C7SE00277G)
  • W. P. Huhn and V. W.-Z. Yu, “ELSI Interface (May 2017) User’s Guide” (2017, download link)
  • T. Botari, W. P. Huhn, V. W.-H. Lau, B. V. Lotsch, V. Blum, “Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4” (Chem. Mater., 2017, doi:10.1021/acs.chemmater.7b00965)
  • S. R. Jensen, S. Saha, J. A. Flores-Livas, W. Huhn, V. Blum, S. Goedecker, L. Frediani, “The Elephant in the Room of Density Functional Theory Calculations” (J. Phys. Chem. Lett., 2017, doi:10.1021/acs.jpclett.7b00255)
  • D. Shin, B. Saparov, T. Zhu, W. P. Huhn, V. Blum, D. B. Mitzi, “BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics” (Chem. Mater., 2016, doi: 10.1021/acs.chemmater.6b01832)
  • T. Theis, G. X. Ortiz Jr., A. W. J. Logan, K. E. Claytor, Y. Feng, W. P. Huhn, V. Blum, S. J. Malcolmson, E .Y. Chekmenev, Q. Wang, W. S. Warren, “Direct and Cost-efficient Hyperpolarization of Long-lived Nuclear Spin States on Universal 15N2-Diazirine Molecular Tags” (Sci. Adv., 2016, doi:10.1126/sciadv.1501438)
  • S. Yao, W. P. Huhn, M. Widom, “Phase Transitions of Boron Carbide: Pair Interaction Model of High Carbon Limit” (Solid State Sci., 2015, doi:10.1016/j.solidstatesciences.2014.12.016)
  • W. P. Huhn, “Thermodynamics from First Principles: Prediction of Phase Diagrams and Materials Properties Using Density Functional Theory” (Doctoral Thesis, 2014,
  • W. P. Huhn, M. Widom, M. C. Gao, “First Principles Modeling of the Temperature Dependent Ternary Phase Diagram for the Cu-Pd-S System” (Comput. Mat. Sci., 2014, doi:10.1016/j.commatsci.2014.05.065)
  • W. P. Huhn, M. Widom, A. M. Cheung, G. J. Shiflet, S. J. Poon, J. Lewandowski, “First-Principles Calculation of Elastic Moduli of Early-Late Transition Metal Alloys” (Phys. Rev. B, 2014, doi:10.1103/PhysRevB.89.104103)
  • M. Widom, W. P. Huhn, S. Maiti, and W. Steurer, “Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy” (Metall. Mater. Trans., 2014, doi:10.1007/s11661-013-2000-8)
  • W. P. Huhn and M. Widom, “Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W” (J. Metals, 2013, doi:10.1007/s11837-013-0772-3)
  • W. P. Huhn and M. Widom, “A Free Energy Model of Boron Carbide” (J. Stat. Phys., 2013, doi:10.1007/s10955-012-0642-3)
  • M. Widom and W.P. Huhn, “Prediction of Orientational Phase Transition in Boron Carbide” (Solid State Sci., 2012, doi:10.1016/j.solidstatesciences.2012.05.010)