William Huhn | Scholars@Duke

William Huhn
Postdoctoral Associate

Computational materials scientist specializing in high performance resources and next-generation hardware architectures.

Current Research Interests

Electronic structure theory on high performance computing resources:scientific software development, new computer architectures, scalability of simulations (system size and parallel execution)
Benchmarking the accuracy of implementations of electronic structure theory
Relativistic corrections to electronic structure theory
Inorganic and organic-inorganic materials for energy conversion and storage

Current Appointments & Affiliations

Postdoctoral Associate, Mechanical Engineering and Materials Science, Pratt School of Engineering

Contact Information

Research
Selected Grants
- Understanding the interface driven magnetic properties of topological insulators using a GPU accelerated first-principles all-electron code awarded by UT-Battelle, LLC 2016 - 2017
Publications & Artistic Works
Selected Publications
- Academic Articles
  - Liu, C, Huhn, W, Du, K-Z, Vazquez-Mayagoitia, A, Dirkes, D, You, W, Kanai, Y, Mitzi, DB, and Blum, V. "Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites." Physical Review Letters 121, no. 14 (October 2018): 146401-null. Full Text
  - Wessler, GC, Zhu, T, Sun, JP, Harrell, A, Huhn, WP, Blum, V, and Mitzi, DB. "Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4." Chemistry of Materials 30, no. 18 (September 25, 2018): 6566-6574. Full Text
  - Yu, VW-Z, Corsetti, F, García, A, Huhn, WP, Jacquelin, M, Jia, W, Lange, B, Lin, L, Lu, J, Mi, W, Seifitokaldani, A, Vázquez-Mayagoitia, Á, Yang, C, Yang, H, and Blum, V. "ELSI: A unified software interface for Kohn–Sham electronic structure solvers." Computer Physics Communications 222 (January 2018): 267-285. Full Text Open Access Copy
  - Zhu, T, Huhn, WP, Wessler, GC, Shin, D, Saparov, B, Mitzi, DB, and Blum, V. "I 2 –II–IV–VI 4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics." Chemistry of Materials 29, no. 18 (September 26, 2017): 7868-7879. Full Text
  - Huhn, WP, and Blum, V. "One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory." Physical Review Materials 1, no. 3 (August 2017). Full Text
  - Botari, T, Huhn, WP, Lau, VW-H, Lotsch, BV, and Blum, V. "Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C 3 N 4." Chemistry of Materials 29, no. 10 (May 23, 2017): 4445-4453. Full Text
  - Jensen, SR, Saha, S, Flores-Livas, JA, Huhn, W, Blum, V, Goedecker, S, and Frediani, L. "The Elephant in the Room of Density Functional Theory Calculations." The journal of physical chemistry letters 8, no. 7 (April 2017): 1449-1457. Full Text
  - Wallace, SK, Svane, K, Huhn, WP, Zhu, T, Mitzi, DB, Blum, V, and Walsh, A. "Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite." Sustainable Energy & Fuels 1, no. 6 (2017): 1339-1350. Full Text
  - Shin, D, Saparov, B, Zhu, T, Huhn, WP, Blum, V, and Mitzi, DB. "BaCu 2 Sn(S,Se) 4 : Earth-Abundant Chalcogenides for Thin-Film Photovoltaics." Chemistry of Materials 28, no. 13 (July 12, 2016): 4771-4780. Full Text
  - Theis, T, Ortiz, GX, Logan, AWJ, Claytor, KE, Feng, Y, Huhn, WP, Blum, V, Malcolmson, SJ, Chekmenev, EY, Wang, Q, and Warren, WS. "Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags." Science Advances 2, no. 3 (March 25, 2016): e1501438-null. Full Text Open Access Copy
  - Yao, S, Huhn, WP, and Widom, M. "Phase transitions of boron carbide: Pair interaction model of high carbon limit." Solid State Sciences 47 (September 2015): 21-26. Full Text
  - Huhn, WP, Widom, M, and Gao, MC. "First principles modeling of the temperature dependent ternary phase diagram for the Cu–Pd–S system." Computational Materials Science 92 (September 2014): 377-386. Full Text
  - Widom, M, Huhn, WP, Maiti, S, and Steurer, W. "Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy." Metallurgical and Materials Transactions A 45, no. 1 (January 2014): 196-200. Full Text
  - Huhn, WP, and Widom, M. "Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W." Jom 65, no. 12 (December 2013): 1772-1779. Full Text
  - Huhn, WP, and Widom, M. "A Free Energy Model of Boron Carbide." Journal of Statistical Physics 150, no. 3 (February 2013): 432-441. Full Text
  - Widom, M, and Huhn, WP. "Prediction of orientational phase transition in boron carbide." Solid State Sciences 14, no. 11-12 (November 2012): 1648-1652. Full Text
  - Huhn, WP, Widom, M, Cheung, AM, Shiflet, GJ, Poon, SJ, and Lewandowski, J. "First-principles calculation of elastic moduli of early-late transition metal alloys(Published online)." Physical Review B 89, no. 10. Full Text
  - Laasner, R, Huhn, W, Colell, J, Theis, T, Yu, V, Warren, W, and Blum, V. "Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations." . Link to Item

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Selected Grants

Selected Publications

Academic Articles