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Volker Blum - Publications

Affiliations: 
Mechanical Engineering and Materials Science Duke University, Durham, NC 
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37 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Tahir MN, Zhu T, Shang H, Li J, Blum V, Ren X. Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks. Journal of Chemical Theory and Computation. PMID 35959556 DOI: 10.1021/acs.jctc.2c00512  0.341
2022 Xu J, Zhou R, Tao Z, Malbon C, Blum V, Hammes-Schiffer S, Kanai Y. Nuclear-electronic orbital approach to quantization of protons in periodic electronic structure calculations. The Journal of Chemical Physics. 156: 224111. PMID 35705422 DOI: 10.1063/5.0088427  0.314
2022 Yao Y, Golze D, Rinke P, Blum V, Kanai Y. All-Electron BSE@ Method for -Edge Core Electron Excitation Energies. Journal of Chemical Theory and Computation. PMID 35138865 DOI: 10.1021/acs.jctc.1c01180  0.304
2021 Hekele J, Yao Y, Kanai Y, Blum V, Kratzer P. All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework. The Journal of Chemical Physics. 155: 154801. PMID 34686041 DOI: 10.1063/5.0066753  0.302
2021 Yu VW, Moussa J, Blum V. Accurate frozen core approximation for all-electron density-functional theory. The Journal of Chemical Physics. 154: 224107. PMID 34241220 DOI: 10.1063/5.0050296  0.328
2020 Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, et al. The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics. 153: 024117. PMID 32668924 DOI: 10.1063/5.0012901  0.659
2020 García A, Papior N, Akhtar A, Artacho E, Blum V, Bosoni E, Brandimarte P, Brandbyge M, Cerdá JI, Corsetti F, Cuadrado R, Dikan V, Ferrer J, Gale J, García-Fernández P, et al. Siesta: Recent developments and applications. The Journal of Chemical Physics. 152: 204108. PMID 32486661 DOI: 10.1063/5.0005077  0.325
2020 Liu C, Kloppenburg J, Yao Y, Ren X, Appel H, Kanai Y, Blum V. All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals. The Journal of Chemical Physics. 152: 044105. PMID 32007075 DOI: 10.1063/1.5123290  0.316
2020 Yu VW, Campos C, Dawson W, García A, Havu V, Hourahine B, Huhn WP, Jacquelin M, Jia W, Keçeli M, Laasner R, Li Y, Lin L, Lu J, Moussa J, ... ... Blum V, et al. ELSI — An open infrastructure for electronic structure solvers Computer Physics Communications. 256: 107459. DOI: 10.1016/J.Cpc.2020.107459  0.31
2018 Liu C, Huhn W, Du KZ, Vazquez-Mayagoitia A, Dirkes D, You W, Kanai Y, Mitzi DB, Blum V. Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites. Physical Review Letters. 121: 146401. PMID 30339426 DOI: 10.1103/Physrevlett.121.146401  0.672
2017 Jensen SR, Saha S, Flores-Livas J, Huhn WP, Blum V, Goedecker S, Frediani L. The Elephant in the Room of Density Functional Theory Calculations. The Journal of Physical Chemistry Letters. PMID 28291362 DOI: 10.1021/Acs.Jpclett.7B00255  0.686
2016 Theis T, Ortiz GX, Logan AW, Claytor KE, Feng Y, Huhn WP, Blum V, Malcolmson SJ, Chekmenev EY, Wang Q, Warren WS. Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags. Science Advances. 2: e1501438. PMID 27051867 DOI: 10.1126/Sciadv.1501438  0.652
2016 Lejaeghere K, Bihlmayer G, Björkman T, Blaha P, Blügel S, Blum V, Caliste D, Castelli IE, Clark SJ, Dal Corso A, de Gironcoli S, Deutsch T, Dewhurst JK, Di Marco I, Draxl C, et al. Reproducibility in density functional theory calculations of solids. Science (New York, N.Y.). 351: aad3000. PMID 27013736 DOI: 10.1126/Science.Aad3000  0.453
2015 Schubert F, Rossi M, Baldauf C, Pagel K, Warnke S, von Helden G, Filsinger F, Kupser P, Meijer G, Salwiczek M, Koksch B, Scheffler M, Blum V. 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: 7373-85. PMID 25700010 DOI: 10.1039/C4Cp05541A  0.46
2015 Schubert F, Pagel K, Rossi M, Warnke S, Salwiczek M, Koksch B, von Helden G, Blum V, Baldauf C, Scheffler M. Native like helices in a specially designed β peptide in the gas phase. Physical Chemistry Chemical Physics : Pccp. 17: 5376-85. PMID 25611682 DOI: 10.1039/C4Cp05216A  0.401
2015 Pinheiro M, Caldas MJ, Rinke P, Blum V, Scheffler M. Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/ GW approach Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.195134  0.404
2015 Nemec L, Lazarevic F, Rinke P, Scheffler M, Blum V. 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. DOI: 10.1103/Physrevb.91.161408  0.34
2015 Ihrig AC, Wieferink J, Zhang IY, Ropo M, Ren X, Rinke P, Scheffler M, Blum V. Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory New Journal of Physics. 17. DOI: 10.1088/1367-2630/17/9/093020  0.476
2015 Levchenko SV, Ren X, Wieferink J, Johanni R, Rinke P, Blum V, Scheffler M. Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework Computer Physics Communications. 192: 60-69. DOI: 10.1016/J.Cpc.2015.02.021  0.477
2015 Knuth F, Carbogno C, Atalla V, Blum V, Scheffler M. All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals Computer Physics Communications. 190: 33-50. DOI: 10.1016/J.Cpc.2015.01.003  0.439
2014 Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CR, Sherwood P, Sokol AA, Blum V, Reuter K. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics. 141: 024105. PMID 25027997 DOI: 10.1063/1.4885816  0.319
2014 Rossi M, Chutia S, Scheffler M, Blum V. Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+). The Journal of Physical Chemistry. A. 118: 7349-59. PMID 24405171 DOI: 10.1021/Jp412055R  0.45
2014 Baldauf C, Ropo M, Blum V, Scheffler M. How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides Aip Conference Proceedings. 1618: 119-120. DOI: 10.1063/1.4897692  0.327
2013 Nemec L, Blum V, Rinke P, Scheffler M. Thermodynamic equilibrium conditions of graphene films on SiC. Physical Review Letters. 111: 065502. PMID 23971583 DOI: 10.1103/Physrevlett.111.065502  0.353
2013 Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, Scheffler M. How cations change peptide structure. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 11224-34. PMID 23853047 DOI: 10.1002/Chem.201204554  0.413
2013 Rossi M, Scheffler M, Blum V. Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length. The Journal of Physical Chemistry. B. 117: 5574-84. PMID 23570562 DOI: 10.1021/Jp402087E  0.405
2013 Schumann T, Dubslaff M, Oliveira MH, Hanke M, Fromm F, Seyller T, Nemec L, Blum V, Scheffler M, Lopes JMJ, Riechert H. Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123034  0.36
2013 Zhang IY, Ren X, Rinke P, Blum V, Scheffler M. Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/12/123033  0.469
2013 Schubert F, Rossi M, Baldauf C, Blum V, Scheffler M. How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+ Biophysical Journal. 104: 55a. DOI: 10.1016/J.Bpj.2012.11.343  0.416
2012 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. 14. DOI: 10.1088/1367-2630/14/5/053020  0.485
2012 Baldauf C, Pagel K, Warnke S, von Helden G, Meijer G, Koksch B, Blum V, Scheffler M. Local Conformational Preferences of Peptides Near Attached Cations: Structure Determination by First-Principles Theory and IR-Spectroscopy Biophysical Journal. 102: 46a. DOI: 10.1016/J.Bpj.2011.11.280  0.441
2011 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. 106: 118102. PMID 21469900 DOI: 10.1103/Physrevlett.106.118102  0.435
2010 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 - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.161418  0.407
2010 Rossi M, Blum V, Kupser P, Von Helden G, Bierau F, Pagel K, Meijer G, Scheffler M. Secondary structure of Ac-Alan-LysH+ polyalanine peptides (n = 5,10,15) in vacuo: Helical or not? Journal of Physical Chemistry Letters. 1: 3465-3470. DOI: 10.1021/Jz101394U  0.458
2009 Havu V, Blum V, Havu P, Scheffler M. Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions Journal of Computational Physics. 228: 8367-8379. DOI: 10.1016/J.Jcp.2009.08.008  0.434
2009 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 Computer Physics Communications. 180: 2175-2196. DOI: 10.1016/J.Cpc.2009.06.022  0.49
2005 Hart GL, Blum V, Walorski MJ, Zunger A. Evolutionary approach for determining first-principles hamiltonians. Nature Materials. 4: 391-4. PMID 15834412 DOI: 10.1038/nmat1374  0.597
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