Volker Blum

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Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
Karsten ReuterDirector at Fritz-Haber-Institut der MPGVerified email at fhi-berlin.mpg.de
William HuhnArgonne National LaboratoryVerified email at anl.gov
David B. MitziDuke UniversityVerified email at duke.edu
Xinguo RenInstitute of Physics, Chinese Academy of SciencesVerified email at ustc.edu.cn
Alex ZungerUniversity of Colorado ,Boulder,Colorado.Renewable and Sustainable Energy InstituteVerified email at colorado.edu
Patrick RinkeProfessor at Aalto University, HelsinkiVerified email at aalto.fi
Svenja M. JankeUniversity of WarwickVerified email at warwick.ac.uk
Chi LiuPhd Student, Duke UniversityVerified email at duke.edu
Lydia NemecTechnische Universität MünchenVerified email at tum.de
RUYI SONGDuke University, Chemistry DepartmentVerified email at duke.edu
Mariana RossiHead of Independent Lise Meitner Group, MPI for Structure and Dynamics of Matter, HamburgVerified email at mpsd.mpg.de
Hermann LedererMax Planck Computing and Data FacilityVerified email at mpcdf.mpg.de
Bettina LotschMax Planck Institute for Solid State Research and University of Munich (LMU)Verified email at fkf.mpg.de
Tong ZhuPhd Student of Mechanical Engineering & Materials Science, Duke UniversityVerified email at duke.edu
Victor Wen-zhe YuMidwest Integrated Center for Computational Materials, Argonne National LaboratoryVerified email at anl.gov
Gert von HeldenSenior Staff Researcher, Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
Vincent Wing-hei LauNational Cheng Kung UniversityVerified email at gs.ncku.edu.tw
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, Berlin Big Data CenterVerified email at uni.lu
Wei YouUniversity of North Carolina at Chapel HillVerified email at unc.edu

Volker Blum

Associate Professor, MEMS Department - Duke University, Durham, NC

Verified email at duke.edu - Homepage

First principles computational materials science: Structure dynamics spectroscopy function of materials surfaces & molecules


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< i> Ab initio</i> molecular simulations with numeric atom-centered orbitals V Blum, R Gehrke, F Hanke, P Havu, V Havu, X Ren, K Reuter, ... Computer Physics Communications 180 (11), 2175-2196, 2009	2170	2009
Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), aad3000, 2016	993*	2016
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ... New Journal of Physics 14 (5), 053020, 2012	558	2012
Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites VW Lau, I Moudrakovski, T Botari, S Weinberger, MB Mesch, V Duppel, ... Nature Communications 7, 2016	456	2016
Efficient O (N) integration for all-electron electronic structure calculation using numeric basis functions V Havu, V Blum, P Havu, M Scheffler Journal of Computational Physics 228 (22), 8367-8379, 2009	455	2009
Evolutionary approach for determining first-principles hamiltonians GLW Hart, V Blum, MJ Walorski, A Zunger Nature materials 4 (5), 391-394, 2005	344	2005
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafé, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 124101, 2020	296	2020
Low-Molecular-Weight Carbon Nitrides for Solar Hydrogen Evolution VW Lau, MB Mesch, V Duppel, V Blum, J Senker, BV Lotsch Journal of the American Chemical Society 137 (3), 1064-1072, 2015	272	2015
The Pd (1 0 0)–(5× 5) R27°-O surface oxide revisited M Todorova, E Lundgren, V Blum, A Mikkelsen, S Gray, J Gustafson, ... Surface science 541 (1-3), 101-112, 2003	241	2003
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science A Marek, V Blum, R Johanni, V Havu, B Lang, T Auckenthaler, A Heinecke, ... Journal of Physics: Condensed Matter 26 (21), 213201, 2014	237	2014
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations T Auckenthaler, V Blum, HJ Bungartz, T Huckle, R Johanni, L Krämer, ... Parallel Computing 37 (12), 783-794, 2011	232	2011
Urea‐Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering VW Lau, VW Yu, F Ehrat, T Botari, I Moudrakovski, T Simon, V Duppel, ... Advanced Energy Materials 7 (12), 1602251, 2017	187	2017
Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal 15N2-diazirine molecular tags T Theis, GX Ortiz, AWJ Logan, KE Claytor, Y Feng, WP Huhn, V Blum, ... Science Advances 2 (3), e1501438, 2016	187	2016
Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys V Blum, GLW Hart, MJ Walorski, A Zunger Physical Review B 72 (16), 165113, 2005	169	2005
Molecular engineering of organic–inorganic hybrid perovskites quantum wells Y Gao, E Shi, S Deng, SB Shiring, JM Snaider, C Liang, B Yuan, R Song, ... Nature chemistry 11 (12), 1151-1157, 2019	166	2019
Fast LEED intensity calculations for surface crystallography using Tensor LEED V Blum, K Heinz Computer physics communications 134 (3), 392-425, 2001	133	2001
Siesta: Recent developments and applications A Garcia, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ... The Journal of chemical physics 152 (20), 204108, 2020	127	2020
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework SV Levchenko, X Ren, J Wieferink, R Johanni, P Rinke, V Blum, ... Computer Physics Communications 192, 60-69, 2015	124	2015
Isomer-Selective Detection of Hydrogen-Bond Vibrations in the Protonated Water Hexamer N Heine, MR Fagiani, M Rossi, T Wende, G Berden, V Blum, KR Asmis Journal of the American Chemical Society 135 (22), 8266-8273, 2013	115	2013
Unraveling the stability of polypeptide helices: critical role of van der Waals interactions A Tkatchenko, M Rossi, V Blum, J Ireta, M Scheffler Physical review letters 106 (11), 118102, 2011	114	2011

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