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

Education

  • 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 491: Special Projects in Mechanical Engineering
  • ME 221L: Structure and Properties of Solids
  • CHEM 995: Graduate Training Internship

In the News

Representative Publications

  • Bauer, S., P. Benner, T. Bereau, V. Blum, M. Boley, C. Carbogno, C. A. R. Catlow, et al. “Roadmap on data-centric materials science.” Modelling and Simulation in Materials Science and Engineering 32, no. 6 (September 1, 2024). https://doi.org/10.1088/1361-651X/ad4d0d.
  • Xie, Yi, Gabrielle Koknat, Nicholas J. Weadock, Xiaoping Wang, Ruyi Song, Michael F. Toney, Volker Blum, and David B. Mitzi. “Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach.” Journal of the American Chemical Society 146, no. 32 (August 2024): 22509–21. https://doi.org/10.1021/jacs.4c06287.
  • Xie, Y., H. Hewa-Walpitage, J. Morgenstein, V. Blum, Z. V. Vardeny, and D. B. Mitzi. “Homochiral and Heterochiral Cation Mixing in 2D Perovskites for Enhanced Structural Asymmetry and Spin Splitting.” ACS Materials Letters 6, no. 7 (July 1, 2024): 3161–67. https://doi.org/10.1021/acsmaterialslett.4c00558.
  • Kokott, Sebastian, Florian Merz, Yi Yao, Christian Carbogno, Mariana Rossi, Ville Havu, Markus Rampp, Matthias Scheffler, and Volker Blum. “Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms.” The Journal of Chemical Physics 161, no. 2 (July 2024): 024112. https://doi.org/10.1063/5.0208103.
  • Laasner, R., I. Mandzhieva, W. P. Huhn, J. Colell, V. W. Z. Yu, W. S. Warren, T. Theis, and V. Blum. “Molecular NMR shieldings, J-couplings, and magnetizabilities from numeric atom-centered orbital based density-functional calculations.” Electronic Structure 6, no. 2 (June 1, 2024). https://doi.org/10.1088/2516-1075/ad45d4.