Dr. William P. Huhn

I am a post-doctoral researcher working on developing the full-potential all-electron FHI-aims electronic structure code (website) in the group of Professor Volker Blum (Duke University, Durham, NC, USA).  My research interests include:

  • Enabling exascale Kohn-Sham density-functional theory,
  • Relativistic corrections to electronic structure theory,
  • Benchmarking the accuracy of approximations used in KS-DFT, and
  • Ab-initio prediction of candidate photovoltaic materials (zincblende-derived and 2D hybrid organic-inorganic perovskites)

Up-to-date information may be found at:

Education

  • Ph. D. in Theoretical Condensed Matter Physics; Carnegie Mellon University, Pittsburgh, PA May 2014
  • Master of Science in Physics; Carnegie Mellon University, Pittsburgh, PA May 2010
  • Bachelor of Science, majoring in Physics and Mathematics with a minor in Computer Science; North Dakota State University, Fargo, ND May 2008
Synergistic Activities
  • Organizer and session chair for “Electronic Structure Theory with Numeric Atom-Centered Basis Functions”; Lausanne, Switzerland, August 2018
  • Organizer for "ELectronic Structure Infrastructure (ELSI) Connector Meeting 2017"; Durham, NC, USA, August 2017
  • Head Tutor at “Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency, and Reproducibility in Computational Materials Science” workshop; Berlin, Germany, August 2017
  • ELSI representative at “Electronic Structure Library coding workshop: drivers” workshop; Trieste, Italy, July 2017
  • Session chair and sorter for “First-Principles Modeling of Excited-State Phenomena II: Computational Advances” at APS March Meeting 2017, New Orleans, LA, USA, March 2017
  • Team Leader of Team FHI aims at “2016 ORNL GPU Hackathon”; Knoxville, TN, USA, October 2016
  • ELSI representative at “Electronic Structure Library coding workshop: solvers” workshop; Zaragoza, Spain, June 2016
  • Sorter for “First-Principles Modeling of Excited-State Phenomena in Materials” Focus Session at APS March Meeting 2016 Sorter’s Meeting, College Park, MA, December 2015
  • Head Tutor at “Hands-on workshop density-functional theory and beyond:  First-principles simulation of molecules and materials” workshop; Berlin, Germany, July 2015
Awards
  • Fellowship to promote scientific cooperation with foreign countries through Fritz-Haber-Institut der Max-Planck-Gellschaft, July 2014 - June 2015
  • George E. and Majorie S. Pake Fellowship through Carnegie Mellon University Physics Department, August 2010 - December 2010
  • National Science Foundation Research Experience for Undergraduates recipient at Rice Quantum Institute (Rice University, Houston, TX, USA), June 2006 - August 2006
  • ASU Barrett Honors College Student, 2003 – 2005
  • New American University Scholar - Presidents Award (ASU), 2003 – 2005
Publications
2017:
  • W. P. Huhn and V. Blum, “103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory”, Phys. Rev. Mater., in press, preprint at arXiv:1705.01804v2
     
  • 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”, submitted to Comp. Phys. Comm., preprint at arxiv:1705.11191
  • S. K. Wallace, K. L. Svane, W. P. Huhn, T. Zhu, D. B. Mitzi, V. Blum, and A. Walsh, “Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite”, Sustain. Energy Fuels doi:10.1039/C7SE00277G
     
  • ELSI Team, ELSI User's Manual, latest version
  • T. Botari, W. Huhn, V. Lau, B. Lotsch, V. Blum, "Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4”, Chem. Mater., doi:10.1021/acs.chemmater.7b00965
  • S. R. Jensen, S. Saha, J. Flores-Livas, W. Huhn, V. Blum, S. Goedecker, L. Frediani, “The Elephant in the Room of Density Functional Theory Calculations”, J. Phys. Chem. Lett., doi:10.1021/acs.jpclett.7b00255
2016:
  • D. Shin, B. Saparov, T. Zhu, W. P. Huhn, V. Blum, D. B. Mitzi, “BaCu2(S,Se)4 – Earth-Abundant Chalcogenides for Thin-Film Photovoltaics”, Chem. Mater., 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, and W. S. Warren, “Direct and Cost-efficient Hyperpolarization of Long-lived Nuclear Spin States on Universal 15N Molecular Tags”, Sci. Adv., doi:10.1126/sciadv.1501438
2015:
2014:
  • W. P. Huhn, "Thermodynamics from First Principles: Prediction of Phase Diagrams and Materials Properties Using Density Functional Theory", Doctoral Thesis, Carnegie Mellon Research Showcase

  • W. P. Huhn, M. Widom, and M. C. Gao, “First principles modeling of the temperature dependent ternary phase diagram for the Cu-Pd-S system”, Comp. Mat. Sci., doi:10.1016/j.commatsci.2014.05.065 

  • W. P. Huhn, M. Widom, et al., “ First principles calculation of elastic moduli of early-late transition metal alloys”, Phys. Rev. B.,  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., doi:10.1007/s11661-013-2000-8

2013:
2012:
Invited Presentations
2018:
  • “GPU Acceleration for Real-Space Operations in DFT” (tentative title), to be presented at “Electronic Structure Theory with Numeric Atom-Centered Basis Functions”; Lausanne, Switzerland, August 2018
  • “Reproducibility in density-functional theory calculations in solids”, to be presented at “Density-Functional Theory and Beyond – high-throughput screening and big-data analytics, towards exascale computational materials sciences” workshop; Barcelona, Spain, June 2018
  • “Practical implementations of DFT II: SCF, forces, and structure optimization”, to be presented at “Density-Functional Theory and Beyond – high-throughput screening and big-data analytics, towards exascale computational materials sciences” workshop; Barcelona, Spain, June 2018
2016:
  • “Benchmarking Relativistic Effects in Materials,” presented at “Electronic Structure Theory with Numeric Atom-Centered Basis Functions" workshop; Munich, Germany, July 2016
  • “Benchmarking Relativistic Effects in Materials,” presented at “Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis” workshop; Monte Isola, Italy, June 2016
  • “First Principles for Energy Materials,” presented at 2016 Energy Research Collaboration Workshop; Durham, NC, USA, May 2016
Contributed Presentations
2017:
  •  “GPU-Accelerated Large-Scale Electronic Structure Theory on Titan with a First-Principles All-Electron Code”, presented at APS March Meeting 2017; New Orleans, LA, USA, March 2017
2016:
  •  “Benchmarking Post-SCF Treatments of Spin-Orbit Coupling in Electronic Structure Theory,” presented at APS March Meeting 2016; Baltimore, MD, USA, March 2016
2015:
  • “The Marriage of Hybrid Functionals and Spin-Orbit Coupling: A Generalized Kohn-Sham Band Structure Benchmark for 3D Solids and 2D Materials,” presented at 2015 Materials Research Society Fall Meeting and Exhibit; Boston, MA, USA, November 2015
  •  “Kohn-Sham Band Structure Benchmark Including Spin-Orbit Coupling for 2D and 3D Solids”, presented at the American Physical Society March Meeting 2015; San Antonio, TX, USA, March 2015
2014:
  • Participant at RZG Meeting, hosted by Fritz-Haber-Institut der Max-Planck-Gesellschaft; Berlin, Germany October 2014
  • Tutor at "Hands-on Summer School: Electronic Structure Theory for Materials and (Bio)molecules" workshop, hosted by the Institute for Pure and Applied Mathematics at University of California, Los Angeles;  Los Angeles, CA July 2014
  • "Phase Transitions from First Principles: Boron Carbide and the High-Entropy Alloy Mo-Nb-Ta-W" (doctoral defense), presented at Carnegie Mellon University; Pittsburgh, PA, USA April 2014

  • "Prediction of A2 to B2 Phase Transition in the High Entropy Alloy Mo-Nb-Ta-W", presented at the American Physical Society March Meeting 2014; Denver, CO, USA March 2014

2013:

  • Participant at “Density functional theory and beyond: Computational materials science for real materials” workshop; Trieste, Italy 2013

  • “First Principles Prediction of a New Low Temperature Phase in Boron Carbide”, presented at “Density functional theory and beyond: Computational materials science for real materials” workshop; Trieste, Italy August 2013

  • “First Principles Calculation of Elastic Properties of Early-Late Transition Metal Alloys”, presented at the American Physical Society March Meeting 2013; Baltimore, MD, USA March 2013

2012:

  • “First Principles Modeling of the Temperature Dependent Ternary Phase Diagram, Activities, and Sulfidization Thresholds for the Cu-Pd-S System”, presented at Materials Science & Technology 2012 Conference and Exhibition; Pittsburgh, PA, USA October 2012

  • “First Principles Modeling of the Temperature Dependent Ternary Phase Diagram for the Cu-Pd-S System”, presented at the American Physical Society March Meeting 2013; Boston, MA, USA February 2012

2011:
  • “Hydrogen binding sites in nickel-based amorphous metals,” presented at the American Physical Society March Meeting 2011; Dallas, TX, USA March 2011