Volker Blum

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Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-GesellschaftAdresse e-mail validée de fhi-berlin.mpg.de
David B. MitziDuke UniversityAdresse e-mail validée de duke.edu
Karsten ReuterDirector at Fritz-Haber-Institut der MPGAdresse e-mail validée de fhi-berlin.mpg.de
RUYI SONGStanford University, Stanford Institute for Materials and Energy SciencesAdresse e-mail validée de stanford.edu
Xinguo RenInstitute of Physics, Chinese Academy of SciencesAdresse e-mail validée de ustc.edu.cn
Svenja M. JankeUniversity of WarwickAdresse e-mail validée de warwick.ac.uk
Alex ZungerUniversity of Colorado ,Boulder,Colorado.Renewable and Sustainable Energy InstituteAdresse e-mail validée de colorado.edu
Chi LiuPhd Student, Duke UniversityAdresse e-mail validée de duke.edu
Patrick RinkeProfessor at Technical University Munich, GermanyAdresse e-mail validée de tum.de
Yi YaoThe NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the HumboldtAdresse e-mail validée de duke.edu
Wei YouUniversity of North Carolina at Chapel HillAdresse e-mail validée de unc.edu
Bettina LotschMax Planck Institute for Solid State Research and University of Munich (LMU)Adresse e-mail validée de fkf.mpg.de
Mariana RossiHead of Independent Lise Meitner Group, MPI for Structure and Dynamics of Matter, HamburgAdresse e-mail validée de mpsd.mpg.de
Matthew C. BeardNational Renewable Energy LaboratoryAdresse e-mail validée de nrel.gov
Lydia NemecTechnische Universität MünchenAdresse e-mail validée de tum.de
Hermann LedererMax Planck Computing and Data FacilityAdresse e-mail validée de mytum.de
Victor Wen-zhe YuMaterials Science Division, Argonne National LaboratoryAdresse e-mail validée de anl.gov
Tong ZhuPhd Student of Mechanical Engineering & Materials Science, Duke UniversityAdresse e-mail validée de duke.edu
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCAdresse e-mail validée de uni.lu
Tiago BotariASMLAdresse e-mail validée de asml.com

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Volker Blum

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

Adresse e-mail validée de duke.edu - Page d'accueil

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


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
< 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	3042	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	1466*	2016
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	959	2020
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	803	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	723	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	645	2009
Siesta: Recent developments and applications A García, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ... The Journal of chemical physics 152 (20), 204108, 2020	419	2020
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	414	2019
Evolutionary approach for determining first-principles hamiltonians GLW Hart, V Blum, MJ Walorski, A Zunger Nature materials 4 (5), 391-394, 2005	377	2005
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	360	2015
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	329	2014
Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling MK Jana, R Song, H Liu, DR Khanal, SM Janke, R Zhao, C Liu, ... Nature Communications 11 (1), 1-10, 2020	323	2020
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	294	2017
Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport H Lu, C Xiao, R Song, T Li, AE Maughan, A Levin, R Brunecky, JJ Berry, ... Journal of the American Chemical Society 142 (30), 13030-13040, 2020	286	2020
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	266	2003
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	265	2011
Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites C Liu, W Huhn, KZ Du, A Vazquez-Mayagoitia, D Dirkes, W You, Y Kanai, ... Physical review letters 121 (14), 146401, 2018	241	2018
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	237	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—Condensed Matter and Materials Physics 72 (16), 165113, 2005	202	2005
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	201	2015

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