Volker Blum


Rooney Family Associate Professor of Mechanical Engineering and Materials Science

Volker Blum heads the "Ab initio materials simulations" group at Duke University. Dr. Blum's research focuses on first-principles computational materials science: using the fundamental laws of quantum mechanics to predict the properties of real materials from the atomic scale on upwards.

Specific focus areas are interface and nanoscale systems with electronic and energy applications, as well as work on molecular structure and spectroscopy. He is actively working on novel semiconductor materials, including hybrid organic-inorganic perovskites and complex chalcogenide materials. Both groups of materials hold promise as absorbers for photovoltaics (i.e., solar cells), as materials for spin-based electronics and optoelectronics, and other semiconductor applications.

Dr. Blum is the coordinator of a major computer package for computational materials and molecular science based on electronic structure theory, FHI-aims. Work in his group is interdisciplinary (touching areas of physics and chemistry in addition to materials science), with opportunities for international collaboration and exchange.

Appointments and Affiliations

  • Rooney Family Associate Professor of Mechanical Engineering and Materials Science
  • Associate Professor in the Thomas Lord Department of Mechanical Engineering and Materials Science
  • Associate Professor of Chemistry

Contact Information


  • Ph.D. Friedrich-Alexander-Universität Erlangen-Nürnberg (Germany), 2001

Research Interests

Computational predictions and understanding of new materials related to energy and electronics, as well as molecular structure and spectroscopies, based on the "first principles" of quantum mechanics. Much of this work is directly connected to ongoing developments of new algorithms and computational tools in the all-electron electronic structure package "FHI-aims" and in the broader “ELSI” infrastructure, both led by Volker Blum.

Awards, Honors, and Distinctions

  • Outstanding Referee of the Physical Review journals. APS. 2016
  • August-Wilhelm-Scheer Visiting Professorship. Technical University of Munich. 2016
  • Staedtler Foundation Prize. Staedtler Foundation. 2002

Courses Taught

  • ME 592: Research Independent Study in Mechanical Engineering or Material Science
  • ME 591: Research Independent Study in Mechanical Engineering or Material Science
  • ME 560S: Materials Science and Engineering Seminar
  • ME 555: Advanced Topics in Mechanical Engineering
  • ME 511: Computational Materials Science
  • ME 494: Engineering Undergraduate Fellows Projects
  • ME 493: Engineering Undergraduate Fellows Projects
  • ME 221L: Structure and Properties of Solids
  • CHEM 995: Graduate Training Internship

In the News

Representative Publications

  • Laasner, R; Mandzhieva, I; Huhn, WP; Colell, J; Yu, VWZ; Warren, WS; Theis, T; Blum, V, Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations, Electronic Structure, vol 6 no. 2 (2024) [10.1088/2516-1075/ad45d4] [abs].
  • Kokott, S; Merz, F; Yao, Y; Carbogno, C; Rossi, M; Havu, V; Rampp, M; Scheffler, M; Blum, V, Efficient All-electron Hybrid Density Functionals for Atomistic
    Simulations Beyond 10,000 Atoms
    (2024) [abs].
  • Wang, T; McWhorter, TM; McKeown Wessler, GC; Yao, Y; Song, R; Mitzi, DB; Blum, V, Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors, Chemistry of Materials, vol 36 no. 1 (2024), pp. 340-357 [10.1021/acs.chemmater.3c02218] [abs].
  • Xie, Y; Hewa-Walpitage, H; Morgenstein, J; Blum, V; Vardeny, ZV; Mitzi, DB, Homochiral and Heterochiral Cation Mixing in 2D Perovskites for Enhanced Structural Asymmetry and Spin Splitting, ACS Materials Letters (2024), pp. 3161-3167 [10.1021/acsmaterialslett.4c00558] [abs].
  • Heine, D; Yu, HC; Blum, V, Benchmark thermodynamic analysis of methylammonium lead iodide decomposition from first principles, JPhys Energy, vol 6 no. 1 (2024) [10.1088/2515-7655/ad139d] [abs].