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.
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.
Current 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.
Current Appointments & Affiliations
- Associate Professor in the Department of Mechanical Engineering and Materials Science, Thomas Lord Department of Mechanical Engineering and Materials Science, Pratt School of Engineering 2017
- Faculty Network Member of The Energy Initiative, Nicholas Institute-Energy Initiative, Initiatives 2012
Contact Information
- 4308 Chesterfield Building, Box 90300, Durham, NC 27708
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volker.blum@duke.edu
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Ab Initio Materials Simulations (AIMS) at Duke
- Background
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Education, Training, & Certifications
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Previous Appointments & Affiliations
- Associate Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2015 - 2021
- Associate Professor in the Department of Mechanical Engineering and Materials Science, Thomas Lord Department of Mechanical Engineering and Materials Science, Pratt School of Engineering 2013 - 2017
- Recognition
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In the News
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AUG 23, 2018 Pratt School of Engineering -
MAR 30, 2016 Duke Today -
MAR 30, 2016 -
MAR 23, 2016 -
JUL 10, 2015 -
APR 16, 2014
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Awards & Honors
- Expertise
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Subject Headings
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Global Scholarship
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Research
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- Research
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Selected Grants
- Design and Validation of Defect-Resistant Multinary Chalcogenide Semiconductors for Energy Conversion awarded by Department of Energy 2019 - 2025
- REU SITE: Collaborative Research: Nanoscale Detectives -- Elucidating the Structure and Dynamics of Hybrid Perovskite Systems awarded by National Science Foundation 2021 - 2024
- Support for Scientific Software Development for Electronic Structure Theory awarded by Molecular Simulations from First Principles 2021 - 2024
- Springer Materials semiconductor data for the digital world awarded by Springer-Verlag GmbH 2021 - 2023
- DMREF: Collaborative Research: HybriD3: Discovery, Design, Dissemination of Organic-Inorganic Hybrid Semiconductor Materials for Optoelectronic Applications awarded by National Science Foundation 2017 - 2022
- Collaborative Research: SI2-SSI: ELSI-Infrastructure for Scalable Electronic Structure Theory awarded by National Science Foundation 2015 - 2022
- REU Site for Meeting the Grand Challenges in Engineering awarded by National Science Foundation 2017 - 2022
- Implicit solvation approach for molecular systems awarded by Avant-garde Materials Simulation (Deutschland) GmbH 2021 - 2022
- Extending the ELSI infrastructure for large-scale electronic structure calculations on GPU-accelerated HPC resources awarded by Molecular Sciences Software Institute 2019 - 2020
- Springer Materials semiconductor data for the digital world awarded by Springer-Verlag GmbH 2017 - 2020
- GOALI: Doping Control and Processes in Metal Halide Perovskites awarded by National Science Foundation 2017 - 2020
- GAANN - Department of Chemistry awarded by Department of Education 2015 - 2019
- Defect Engineering in Zinc-Blende-Type Absorbers awarded by National Science Foundation 2015 - 2019
- Understanding the interface driven magnetic properties of topological insulators using a GPU accelerated first-principles all-electron code awarded by UT-Battelle, LLC 2016 - 2017
- Coupling the Dynamics of Molecules and Spins in Nuclear Magnetic Resonance for Imaging and Oil Borehole Applications awarded by American Chemical Society 2015 - 2017
- Integration of FHI-aims and ATK Software for Computational Materials Science awarded by Atherton Quantum Insight, LLC 2014
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External Relationships
- Elsevier
- Fritz Haber Institute of the Max Planck Society, Berlin, Germany
- Google LLC
- MS1P e.V.
- Publications & Artistic Works
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Selected Publications
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Academic Articles
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Jana, Manoj K., Ruyi Song, Yi Xie, Rundong Zhao, Peter C. Sercel, Volker Blum, and David B. Mitzi. “Structural descriptor for enhanced spin-splitting in 2D hybrid perovskites.” Nature Communications 12, no. 1 (August 2021): 4982. https://doi.org/10.1038/s41467-021-25149-7.Full Text
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Liu, Chi, William Huhn, Ke-Zhao Du, Alvaro Vazquez-Mayagoitia, David Dirkes, Wei You, Yosuke Kanai, David B. Mitzi, and Volker Blum. “Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites.” Physical Review Letters 121, no. 14 (October 2018): 146401. https://doi.org/10.1103/physrevlett.121.146401.Full Text
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Wessler, G. C., T. Zhu, J. P. Sun, A. Harrell, W. P. Huhn, V. Blum, and D. B. Mitzi. “Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4.” Chemistry of Materials 30, no. 18 (September 25, 2018): 6566–74. https://doi.org/10.1021/acs.chemmater.8b03380.Full Text
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Lazauskas, Tomas, Alexey A. Sokol, John Buckeridge, C Richard A. Catlow, Susanne G. E. T. Escher, Matthew R. Farrow, David Mora-Fonz, et al. “Thermodynamically accessible titanium clusters TiN, N = 2-32.” Physical Chemistry Chemical Physics : Pccp 20, no. 20 (May 2018): 13962–73. https://doi.org/10.1039/c8cp00406d.Full Text
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Yu, V. W. Z., F. Corsetti, A. García, W. P. Huhn, M. Jacquelin, W. Jia, B. Lange, et al. “ELSI: A unified software interface for Kohn–Sham electronic structure solvers.” Computer Physics Communications 222 (January 1, 2018): 267–85. https://doi.org/10.1016/j.cpc.2017.09.007.Full Text Open Access Copy
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Sinstein, Markus, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter, and Harald Oberhofer. “Efficient Implicit Solvation Method for Full Potential DFT.” Journal of Chemical Theory and Computation 13, no. 11 (November 2017): 5582–5603. https://doi.org/10.1021/acs.jctc.7b00297.Full Text
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Zhu, T., W. P. Huhn, G. C. Wessler, D. Shin, B. Saparov, D. B. Mitzi, and V. Blum. “I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics.” Chemistry of Materials 29, no. 18 (September 26, 2017): 7868–79. https://doi.org/10.1021/acs.chemmater.7b02638.Full Text
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Huhn, W. P., and V. Blum. “One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory.” Physical Review Materials 1, no. 3 (August 30, 2017). https://doi.org/10.1103/PhysRevMaterials.1.033803.Full Text
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Zhou, Zijian, Jin Yu, Johannes F. P. Colell, Raul Laasner, Angus Logan, Danila A. Barskiy, Roman V. Shchepin, et al. “Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields.” The Journal of Physical Chemistry Letters 8, no. 13 (July 2017): 3008–14. https://doi.org/10.1021/acs.jpclett.7b00987.Full Text
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Lau, V. W. H., V. W. Z. Yu, F. Ehrat, T. Botari, I. Moudrakovski, T. Simon, V. Duppel, et al. “Urea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering.” Advanced Energy Materials 7, no. 12 (June 21, 2017). https://doi.org/10.1002/aenm.201602251.Full Text
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Shin, Donghyeop, Tong Zhu, Xuan Huang, Oki Gunawan, Volker Blum, and David B. Mitzi. “Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber.” Advanced Materials (Deerfield Beach, Fla.) 29, no. 24 (June 2017). https://doi.org/10.1002/adma.201606945.Full Text
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Botari, T., W. P. Huhn, V. W. H. Lau, B. V. Lotsch, and V. Blum. “Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4.” Chemistry of Materials 29, no. 10 (May 23, 2017): 4445–53. https://doi.org/10.1021/acs.chemmater.7b00965.Full Text
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Jensen, Stig Rune, Santanu Saha, José A. Flores-Livas, William Huhn, Volker Blum, Stefan Goedecker, and Luca Frediani. “The Elephant in the Room of Density Functional Theory Calculations.” The Journal of Physical Chemistry Letters 8, no. 7 (April 2017): 1449–57. https://doi.org/10.1021/acs.jpclett.7b00255.Full Text
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Ropo, M., V. Blum, and C. Baldauf. “Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead.” Scientific Reports 6 (November 2016): 35772. https://doi.org/10.1038/srep35772.Full Text
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Shin, D., B. Saparov, T. Zhu, W. P. Huhn, V. Blum, and D. B. Mitzi. “BaCu2Sn(S,Se)4: Earth-abundant chalcogenides for thin-film photovoltaics.” Chemistry of Materials 28, no. 13 (July 12, 2016): 4771–80. https://doi.org/10.1021/acs.chemmater.6b01832.Full Text
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Lau, V. W. H., I. Moudrakovski, T. Botari, S. Weinberger, M. B. Mesch, V. Duppel, J. Senker, V. Blum, and B. V. Lotsch. “Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites.” Nature Communications 7 (July 8, 2016). https://doi.org/10.1038/ncomms12165.Full Text
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Lau, Vincent Wing-Hei, Igor Moudrakovski, Tiago Botari, Simon Weinberger, Maria B. Mesch, Viola Duppel, Jürgen Senker, Volker Blum, and Bettina V. Lotsch. “Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites.” Nature Communications 7 (July 2016): 12165. https://doi.org/10.1038/ncomms12165.Full Text
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Tu, Qing, Björn Lange, Zehra Parlak, Joao Marcelo J. Lopes, Volker Blum, and Stefan Zauscher. “Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy.” Acs Nano 10, no. 7 (July 2016): 6491–6500. https://doi.org/10.1021/acsnano.6b02402.Full Text
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Theis, T., G. X. Ortiz, A. W. J. Logan, K. E. Claytor, Y. Feng, W. P. Huhn, V. Blum, et al. “Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags.” Science Advances 2, no. 3 (March 25, 2016). https://doi.org/10.1126/sciadv.1501438.Full Text Open Access Copy Link to Item
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Lejaeghere, Kurt, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, et al. “Reproducibility in density functional theory calculations of solids.” Science (New York, N.Y.) 351, no. 6280 (March 2016): aad3000. https://doi.org/10.1126/science.aad3000.Full Text
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Ropo, Matti, Markus Schneider, Carsten Baldauf, and Volker Blum. “First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids.” Scientific Data 3 (February 2016): 160009. https://doi.org/10.1038/sdata.2016.9.Full Text
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Pinheiro, M., M. J. Caldas, P. Rinke, V. Blum, and M. Scheffler. “Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach.” Physical Review B Condensed Matter and Materials Physics 92, no. 19 (November 18, 2015). https://doi.org/10.1103/PhysRevB.92.195134.Full Text
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Supady, Adriana, Volker Blum, and Carsten Baldauf. “First-Principles Molecular Structure Search with a Genetic Algorithm.” Journal of Chemical Information and Modeling 55, no. 11 (November 2015): 2338–48. https://doi.org/10.1021/acs.jcim.5b00243.Full Text
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Ihrig, A. C., J. Wieferink, I. Y. Zhang, M. Ropo, X. Ren, P. Rinke, M. Scheffler, and V. Blum. “Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory.” New Journal of Physics 17, no. 9 (September 11, 2015). https://doi.org/10.1088/1367-2630/17/9/093020.Full Text Open Access Copy
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Levchenko, S. V., X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, and M. Scheffler. “Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework.” Computer Physics Communications 192 (July 1, 2015): 60–69. https://doi.org/10.1016/j.cpc.2015.02.021.Full Text
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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.Full Text
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Nemec, L., F. Lazarevic, P. Rinke, M. Scheffler, and V. Blum. “Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the (3×3)-3C-SiC(1¯ 1¯ 1¯) reconstruction.” Physical Review B Condensed Matter and Materials Physics 91, no. 16 (April 17, 2015). https://doi.org/10.1103/PhysRevB.91.161408.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text
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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.Full Text Link to Item
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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.Full Text
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Schaefer, Bastian, Rhitankar Pal, Navneet S. Khetrapal, Maximilian Amsler, Ali Sadeghi, Volker Blum, Xiao Cheng Zeng, Stefan Goedecker, and Lai-Sheng Wang. “Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters.” Acs Nano 8, no. 7 (July 2014): 7413–22. https://doi.org/10.1021/nn502641q.Full Text
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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.Full Text
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Schumann, T., M. Dubslaff, M. H. Oliveira, M. Hanke, F. Fromm, T. Seyller, L. Nemec, et al. “Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy.” New Journal of Physics 15 (December 1, 2013). https://doi.org/10.1088/1367-2630/15/12/123034.Full Text
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Zhang, I. Y., X. Ren, P. Rinke, V. Blum, and M. Scheffler. “Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar.” New Journal of Physics 15 (December 1, 2013). https://doi.org/10.1088/1367-2630/15/12/123033.Full Text
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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.Full Text
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Baldauf, Carsten, Kevin Pagel, Stephan Warnke, Gert von Helden, Beate Koksch, Volker Blum, and Matthias Scheffler. “How cations change peptide structure.” Chemistry (Weinheim an Der Bergstrasse, Germany) 19, no. 34 (August 2013): 11224–34. https://doi.org/10.1002/chem.201204554.Full Text
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Heine, Nadja, Matias R. Fagiani, Mariana Rossi, Torsten Wende, Giel Berden, Volker Blum, and Knut R. Asmis. “Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer.” Journal of the American Chemical Society, 2013.
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Chutia, Sucismita, Mariana Rossi, and Volker Blum. “Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation.” The Journal of Physical Chemistry. B 116, no. 51 (December 2012): 14788–804. https://doi.org/10.1021/jp3098268.Full Text
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Rossi, Mariana, Volker Blum, and Matthias Scheffler. “Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length,” August 2012.
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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.
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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.
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Rossi, Mariana, Volker Blum, and Matthias Scheffler. “Stabilization of peptide helices by length and vibrational free energies:$$ emph $$Ab initio$$ case study of polyalanine.” Bulletin of the American Physical Society 57 (2012).
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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.
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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.
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Rossi, Mariana, Volker Blum, Peter Kupser, Gert von Helden, Frauke Bierau, Kevin Pagel, Gerard Meijer, and Matthias Scheffler. “Secondary structure of Ac-Ala $ _n $-LysH $\^+ $ polyalanine peptides ($ n $= 5, 10, 15) in vacuo: Helical or not?” Arxiv Preprint Arxiv:1005.1228, 2010.
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Barabash, Sergey V., Roman V. Chepulskii, Volker Blum, and Alex Zunger. “First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt.” Physical Review B 80 (2009): 220201–220201.
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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.Full Text
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Blum, Volker, Ralf Gehrke, Felix Hanke, Paula Havu, Ville Havu, Xinguo Ren, Karsten Reuter, and Matthias Scheffler. “< i> Ab initio molecular simulations with numeric atom-centered orbitals.” Computer Physics Communications 180 (2009): 2175–96.
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Havu, Ville, Volker Blum, Paula Havu, and Matthias Scheffler. “Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions.” Journal of Computational Physics 228 (2009): 8367–79.
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Kostelník, P., N. Seriani, G. Kresse, A. Mikkelsen, E. Lundgren, V. Blum, T. Šikola, P. Varga, and M. Schmid. “The Pd (1 0 0) - (sqrt(5) × sqrt(5)) R 27 ° s(-) O surface oxide: A LEED, DFT and STM study.” Surface Science 601, no. 6 (March 15, 2007): 1574–81. https://doi.org/10.1016/j.susc.2007.01.026.Full Text
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Barabash, S. V., V. Blum, S. Müller, and A. Zunger. “Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion.” Physical Review B Condensed Matter and Materials Physics 74, no. 3 (July 20, 2006). https://doi.org/10.1103/PhysRevB.74.035108.Full Text
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Hammer, L., V. Blum, C. Schmidt, O. Wieckhorst, W. Meier, S. Müller, and K. Heinz. “Role of Co antisite segregation in the CoAl(111) surface.” Physical Review B Condensed Matter and Materials Physics 71, no. 7 (February 1, 2005). https://doi.org/10.1103/PhysRevB.71.075413.Full Text
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Blum, Volker, Gus L. W. Hart, Michael J. Walorski, and Alex Zunger. “Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys.” Physical Review B 72 (2005): 165113–165113.
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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.
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Blum, Volker, and Alex Zunger. “Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations.” Physical Review B 72 (2005): 020104–020104.
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Blum, V., and A. Zunger. “Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.” Physical Review B Condensed Matter and Materials Physics 69, no. 2 (2004): 201031–34.
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Blum, Volker, and Alex Zunger. “Mixed-basis cluster expansion for thermodynamics of bcc alloys.” Physical Review B 70 (2004): 155108–155108.
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Blum, Volker, and Alex Zunger. “Structural complexity in binary bcc ground states: The case of bcc Mo-Ta.” Physical Review B 69 (2004): 020103–020103.
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Blum, V., A. Schmidt, W. Meier, L. Hammer, and K. Heinz. “Competitive surface segregation of C, Al and S impurities in Fe(100).” Journal of Physics Condensed Matter 15, no. 21 (June 4, 2003): 3517–29. https://doi.org/10.1088/0953-8984/15/21/302.Full Text
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Hammer, L., W. Meier, V. Blum, and K. Heinz. “Equilibration processes in surfaces of the binary alloy Fe-Al.” Journal of Physics Condensed Matter 14, no. 16 (April 29, 2002): 4145–64. https://doi.org/10.1088/0953-8984/14/16/307.Full Text
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Blum, V., L. Hammer, K. Heinz, C. Franchini, J. Redinger, K. Swamy, C. Deisl, and E. Bertel. “Structure of the c(2×2)-Br/Pt(110) surface.” Physical Review B Condensed Matter and Materials Physics 65, no. 16 (2002): 1654081–813.
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Blum, V., L. Hammer, K. Heinz, C. Franchini, J. Redinger, K. Swamy, C. Deisl, and E. Bertel. “Structure of the (formula presented)-Br/Pt(110) surface.” Physical Review B Condensed Matter and Materials Physics 65, no. 16 (January 1, 2002): 1–13. https://doi.org/10.1103/PhysRevB.65.165408.Full Text
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Blum, V., L. Hammer, C. Schmidt, W. Meier, O. Wieckhorst, S. Muller, and K. Heinz. “Segregation in strongly ordering compounds: A key role of constitutional defects.” Physical Review Letters 89, no. 26 (2002). https://doi.org/10.1103/PhysRevLett.89.266102.Full Text Link to Item
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Blum, V., L. Hammer, W. Meier, and K. Heinz. “Quantification of substitutional disorder and atomic vibrations by LEED - The role of parameter correlations.” Surface Science 488, no. 1–2 (August 1, 2001): 219–32. https://doi.org/10.1016/S0039-6028(01)01138-4.Full Text
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Meier, W., V. Blum, L. Hammer, and K. Heinz. “Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces.” Journal of Physics Condensed Matter 13, no. 9 (March 5, 2001): 1781–91. https://doi.org/10.1088/0953-8984/13/9/301.Full Text
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Blum, V., L. Hammer, W. Meier, K. Heinz, M. Schmid, E. Lundgren, and P. Varga. “Segregation and ordering at Fe1-xAlx(1 0 0) surfaces - a model case for binary alloys.” Surface Science 474, no. 1–3 (March 1, 2001): 81–97. https://doi.org/10.1016/S0039-6028(00)00987-0.Full Text
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Blum, V., and K. Heinz. “Fast LEED intensity calculations for surface crystallography using Tensor LEED.” Computer Physics Communications 134, no. 3 (2001): 392–425. https://doi.org/10.1016/S0010-4655(00)00209-5.Full Text Link to Item
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Walter, S., V. Blum, L. Hammer, S. Müller, K. Heinz, and M. Giesen. “Role of an energy-dependent inner potential in quantitative low-energy electron diffraction.” Surface Science 458, no. 1 (June 20, 2000): 155–61. https://doi.org/10.1016/S0039-6028(00)00433-7.Full Text
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Blum, V., C. Rath, S. Müller, L. Hammer, and K. Heinz. “Fe thin-film growth on au(100): a self-surfactant effect and its limitations.” Physical Review B Condensed Matter and Materials Physics 59, no. 24 (January 1, 1999): 15966–74. https://doi.org/10.1103/PhysRevB.59.15966.Full Text
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Hammer, L., H. Graupner, V. Blum, K. Heinz, G. W. Ownby, and D. M. Zehner. “Segregation phenomena on surfaces of the ordered bimetallic alloy FeAl.” Surface Science 412–413 (September 3, 1998): 69–81. https://doi.org/10.1016/S0039-6028(98)00370-7.Full Text
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Reuter, K., J. Vamvakas, D. Saldin, V. Blum, M. Ott, H. Wedler, R. Döll, and K. Heinz. “Extending holographic LEED to ordered small-unit-cell superstructures.” Physical Review B Condensed Matter and Materials Physics 58, no. 7 (January 1, 1998): 4102–10. https://doi.org/10.1103/PhysRevB.58.4102.Full Text
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Blum, V., C. Rath, G. R. Castro, M. Kottcke, L. Hammer, and K. Heinz. “Ordered and disordered rippling in the CoAl(110)-(1 × 1) surface.” Surface Review and Letters 3, no. 3 (1996): 1409–15.
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Blum, V., C. Rath, G. R. Castro, M. Kottcke, L. Hammer, and K. Heinz. “Ordered and disordered rippling in the CoAl(110)-(1 × 1) surface.” Surface Review and Letters 3, no. 3 (January 1, 1996): 1409–15. https://doi.org/10.1142/S0218625X96002424.Full Text
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Blum, V., A. Brugger, A. P. Nixon, and T. E. Gallon. “The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface.” Journal of Physics: Condensed Matter 6 (1994): 9677–9677.
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Conference Papers
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Baldauf, C., M. Ropo, V. Blum, and M. Scheffler. “How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides.” In Aip Conference Proceedings, 1618:119–20, 2014. https://doi.org/10.1063/1.4897692.Full Text
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Baldauf, Carsten, Franziska Schubert, Kevin Pagel, Stephan Warnke, Mariana Rossi, Mario Salwiczek, Beate Koksch, Gert von Helden, and Volker Blum. “Is there a Beta-Peptide Equivalent of the Alpha-Helix?” In Biophysical Journal, 106:654a-654a. Elsevier BV, 2014. https://doi.org/10.1016/j.bpj.2013.11.3621.Full Text
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Blum, Volker. “Materials and nanostructures, the all-electron way: FHI-aims.” In Abstracts of Papers of the American Chemical Society, Vol. 246. AMER CHEMICAL SOC, 2013.Link to Item
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Rossi, Mariana, Sucismita Chutia, and Volker Blum. “Benchmarking the Water-Peptide Interaction.” In Biophysical Journal, 104:68a-68a. Elsevier BV, 2013. https://doi.org/10.1016/j.bpj.2012.11.414.Full Text
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Schubert, Franziska, Mariana Rossi, Carsten Baldauf, Volker Blum, and Matthias Scheffler. “How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+.” In Biophysical Journal, 104:55a-55a. Elsevier BV, 2013. https://doi.org/10.1016/j.bpj.2012.11.343.Full Text
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Baldauf, Carsten, Kevin Pagel, Stephan Warnke, Gert von Helden, Gerard Meijer, Beate Koksch, Volker Blum, and Matthias Scheffler. “Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy.” In Biophysical Journal, 102:46a-46a. Elsevier BV, 2012. https://doi.org/10.1016/j.bpj.2011.11.280.Full Text
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Blum, Volker. “Affordable, accurate all-electron theory of large molecular and surface systems: Pushing some first-principles computational limits.” In Abstracts of Papers of the American Chemical Society, Vol. 242. AMER CHEMICAL SOC, 2011.Link to Item
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- Teaching & Mentoring
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Recent Courses
- ME 511: Computational Materials Science 2023
- ME 560S: Materials Science and Engineering Seminar 2023
- CHEM 995: Graduate Training Internship 2022
- ME 221L: Structure and Properties of Solids 2022
- ME 494: Engineering Undergraduate Fellows Projects 2022
- ME 511: Computational Materials Science 2022
- ME 555: Advanced Topics in Mechanical Engineering 2022
- ME 560S: Materials Science and Engineering Seminar 2022
- ME 592: Research Independent Study in Mechanical Engineering or Material Science 2022
- CHEM 995: Graduate Training Internship 2021
- ME 221L: Structure and Properties of Solids 2021
- ME 394: Engineering Undergraduate Fellows Projects 2021
- ME 493: Engineering Undergraduate Fellows Projects 2021
- ME 511: Computational Materials Science 2021
- ME 555: Advanced Topics in Mechanical Engineering 2021
- ME 591: Research Independent Study in Mechanical Engineering or Material Science 2021
- Scholarly, Clinical, & Service Activities
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Service to the Profession
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