Volker Blum

Associate Professor in the Department 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. Recent research topics include structure and properties of graphene on the semiconducting substrate, SiC; structure and electronic properties of new materials for photovoltaics; organic-inorganic hybrid materials; carbon-nitride materials for photocatalysis; and more.

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. Active collaborations include groups in Berlin, Munich, London, Hefei, and elsewhere.

Appointments and Affiliations

  • Associate Professor in the Department of Mechanical Engineering and Materials Science
  • Faculty Network Member of The Energy Initiative

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

  • CHEM 995: Graduate Training Internship
  • ME 221L: Structure and Properties of Solids
  • ME 394: Engineering Undergraduate Fellows Projects
  • ME 493: Engineering Undergraduate Fellows Projects
  • ME 494: Engineering Undergraduate Fellows Projects
  • ME 511: Computational Materials Science
  • ME 555: Advanced Topics in Mechanical Engineering
  • ME 560S: Materials Science and Engineering Seminar
  • ME 591: Research Independent Study in Mechanical Engineering or Material Science
  • ME 592: Research Independent Study in Mechanical Engineering or Material Science

In the News

Representative Publications

  • Knuth, F., C. Carbogno, V. Atalla, V. Blum, and M. Scheffler. “All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals.” Computer Physics Communications 190 (May 1, 2015): 33–50. https://doi.org/10.1016/j.cpc.2015.01.003.
  • Sforzini, J., L. Nemec, T. Denig, B. Stadtmüller, T. -. L. Lee, C. Kumpf, S. Soubatch, et al. “Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001).” Physical Review Letters 114, no. 10 (March 2015): 106804. https://doi.org/10.1103/physrevlett.114.106804.
  • Schubert, Franziska, Mariana Rossi, Carsten Baldauf, Kevin Pagel, Stephan Warnke, Gert von Helden, Frank Filsinger, et al. “Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.” Physical Chemistry Chemical Physics : Pccp 17, no. 11 (March 2015): 7373–85. https://doi.org/10.1039/c4cp05541a.
  • Schubert, Franziska, Kevin Pagel, Mariana Rossi, Stephan Warnke, Mario Salwiczek, Beate Koksch, Gert von Helden, Volker Blum, Carsten Baldauf, and Matthias Scheffler. “Native like helices in a specially designed β peptide in the gas phase.” Physical Chemistry Chemical Physics : Pccp 17, no. 7 (February 2015): 5376–85. https://doi.org/10.1039/c4cp05216a.
  • Lau, Vincent Wing-hei, Maria B. Mesch, Viola Duppel, Volker Blum, Jürgen Senker, and Bettina V. Lotsch. “Low-molecular-weight carbon nitrides for solar hydrogen evolution.” Journal of the American Chemical Society 137, no. 3 (January 2015): 1064–72. https://doi.org/10.1021/ja511802c.
  • Rossi, Mariana, Sucismita Chutia, Matthias Scheffler, and Volker Blum. “Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).” J Phys Chem A 118, no. 35 (September 4, 2014): 7349–59. https://doi.org/10.1021/jp412055r.
  • Berger, Daniel, Andrew J. Logsdail, Harald Oberhofer, Matthew R. Farrow, C Richard A. Catlow, Paul Sherwood, Alexey A. Sokol, Volker Blum, and Karsten Reuter. “Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework.” The Journal of Chemical Physics 141, no. 2 (July 2014): 024105. https://doi.org/10.1063/1.4885816.
  • Marek, A., V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke, H. -. J. Bungartz, and H. Lederer. “The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.” Journal of Physics. Condensed Matter : An Institute of Physics Journal 26, no. 21 (May 2014): 213201. https://doi.org/10.1088/0953-8984/26/21/213201.
  • Nemec, L., V. Blum, P. Rinke, and M. Scheffler. “Thermodynamic equilibrium conditions of graphene films on SiC.” Physical Review Letters 111 (August 6, 2013). https://doi.org/10.1103/PhysRevLett.111.065502.
  • Ren, Xinguo, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alexandre Tkatchenko, Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler. “Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions.” New Journal of Physics 14 (2012): 053020–053020.
  • Ren, Xinguo, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alexandre Tkatchenko, Andrea Sanfilippo, Karsten Reuter, and Matthias Scheffler. “Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions.” New Journal of Physics 14 (2012): 053020–053020.
  • Auckenthaler, T., V. Blum, H. -. J. Bungartz, T. Huckle, R. Johanni, L. Krämer, B. Lang, H. Lederer, and P. R. Willems. “Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations.” Parallel Computing 37 (2011): 783–94.
  • Tkatchenko, Alexandre, Mariana Rossi, Volker Blum, Joel Ireta, and Matthias Scheffler. “Unraveling the stability of polypeptide helices: critical role of van der Waals interactions.” Physical Review Letters 106 (2011): 118102–118102.
  • Blum, V., R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler. “Ab initio molecular simulations with numeric atom-centered orbitals.” Comp. Phys. Commun. 180 (2009): 2175–96. https://doi.org/10.1016/j.cpc.2009.06.022.
  • Hart, Gus L. W., Volker Blum, Michael J. Walorski, and Alex Zunger. “Evolutionary approach for determining first-principles hamiltonians.” Nature Materials 4 (2005): 391–94.