Volker Blum

Image of 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: the art (science) of 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 high-quality graphene films directly on a semiconducting substrate, SiC; the structure and spectroscopy of nanoscale protonated water clusters; the interaction of water and ions with peptide chains; 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, and elsewhere.

Appointments and Affiliations
  • Associate Professor in the Department of Mechanical Engineering and Materials Science
Contact Information:
  • Email Address: volker.blum@duke.edu

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

Courses Taught:
  • ME 221L: Structure and Properties of Solids
  • ME 555: Advanced Topics in Mechanical Engineering

Representative Publications: (More Publications)
    • Nemec, L; Blum, V; Rinke, P; Scheffler, M, Thermodynamic equilibrium conditions of graphene films on SiC, Physical Review Letters, vol 111 (2013) [10.1103/PhysRevLett.111.065502] [abs].
    • Ren, X; Rinke, P; Blum, V; Wieferink, J; Tkatchenko, A; Sanfilippo, A; Reuter, K; Scheffler, M, 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, vol 14 (2012), pp. 053020-053020 [abs].
    • Tkatchenko, A; Rossi, M; Blum, V; Ireta, J; Scheffler, M, Unraveling the stability of polypeptide helices: critical role of van der Waals interactions, Physical review letters, vol 106 (2011), pp. 118102-118102 [abs].
    • Havu, P; Blum, V; Havu, V; Rinke, P; Scheffler, M, Large-scale surface reconstruction energetics of Pt (100) and Au (100) by all-electron density functional theory, Physical Review B, vol 82 (2010), pp. 161418-161418 [abs].
    • Rossi, M; Blum, V; Kupser, P; von Helden, G; Bierau, F; Pagel, K; Meijer, G; Scheffler, M, Secondary structure of Ac-Ala $ _n $-LysH $\^+ $ polyalanine peptides ($ n $= 5, 10, 15) in vacuo: Helical or not?, arXiv preprint arXiv:1005.1228 (2010) [abs].
    • Blum, V; Gehrke, R; Hanke, F; Havu, P; Havu, V; Ren, X; Reuter, K; Scheffler, M, Ab initio molecular simulations with numeric atom-centered orbitals, Comp. Phys. Commun., vol 180 (2009), pp. 2175-2196 [10.1016/j.cpc.2009.06.022] [abs].
    • Hart, GLW; Blum, V; Walorski, MJ; Zunger, A, Evolutionary approach for determining first-principles hamiltonians, Nature materials, vol 4 (2005), pp. 391-394 [abs].
    • Blum, V; Zunger, A, Mixed-basis cluster expansion for thermodynamics of bcc alloys, Physical Review B, vol 70 (2004), pp. 155108-155108 [abs].
    • Blum, V; Hammer, L; Schmidt, C; Meier, W; Wieckhorst, O; Muller, S; Heinz, K, Segregation in strongly ordering compounds: A key role of constitutional defects, Physical Review Letters, vol 89 no. 26 (2002) [10.1103/PhysRevLett.89.266102] [abs].
    • Blum, V; Heinz, K, Fast LEED intensity calculations for surface crystallography using Tensor LEED, Computer Physics Communications, vol 134 no. 3 (2001), pp. 392-425 [10.1016/S0010-4655(00)00209-5] [abs].