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 Dean for Research and Infrastructure in the Pratt School of Engineering
  • 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

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

Courses Taught

  • ME 591: Research Independent Study in Mechanical Engineering or Material Science
  • ME 560S: Materials Science and Engineering Seminar
  • ME 511: Computational Materials Science
  • ME 492: Special Projects in Mechanical Engineering
  • ME 491: Special Projects in Mechanical Engineering
  • ME 221L: Structure and Properties of Solids

In the News

Representative Publications

  • Keller, Elisabeth, Volker Blum, Karsten Reuter, and Johannes T. Margraf. “Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional.” The Journal of Chemical Physics 162, no. 7 (February 2025): 074111. https://doi.org/10.1063/5.0248728.
  • Sercel, Peter C., Matthew P. Hautzinger, Ruyi Song, Volker Blum, and Matthew C. Beard. “Optical Activity of Chiral Excitons.” Advanced Materials (Deerfield Beach, Fla.), January 2025, e2415901. https://doi.org/10.1002/adma.202415901.
  • Zhou, Ruiyi, Yi Yao, Volker Blum, Xinguo Ren, and Yosuke Kanai. “All-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.” Journal of Chemical Theory and Computation 21, no. 1 (January 2025): 291–306. https://doi.org/10.1021/acs.jctc.4c01245.
  • Chakraborty, Rayan, Peter C. Sercel, Xixi Qin, David B. Mitzi, and Volker Blum. “Design of Two-Dimensional Hybrid Perovskites with Giant Spin Splitting and Persistent Spin Textures.” Journal of the American Chemical Society 146, no. 50 (December 2024): 34811–21. https://doi.org/10.1021/jacs.4c13597.
  • Blum, V., R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, et al. “Roadmap on methods and software for electronic structure based simulations in chemistry and materials.” Electronic Structure 6, no. 4 (December 1, 2024). https://doi.org/10.1088/2516-1075/ad48ec.