William Huhn | Scholars@Duke

William Huhn
Postdoctoral Associate

Computational physicist specializing in electronic structure on high performance computing resources, benchmarking approximations used in electronic structure theory, relativistic effects in Kohn-Sham DFT, and prediction of electronic properties of photovoltaic materials.

Doctoral work was on thermodynamic modelling of materials properties using density-functional theory and statistical mechanical models.

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
- Journal Articles
  - 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
  - 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 (September 2017). Full Text Open Access Copy
  - 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-. Full Text Open Access Copy
  - Yao, S, Huhn, W, 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
  - 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." Physical Review B 89, no. 10 (March 2014). 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, W. "Prediction of orientational phase transition in boron carbide." Solid State Sciences 14, no. 11-12 (November 2012): 1648-1652. Full Text
  - 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." Link to Item

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Selected Grants

Selected Publications

Journal Articles