Volker Blum
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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
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
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
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
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
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
Evolutionary approach for determining first-principles hamiltonians
GLW Hart, V Blum, MJ Walorski, A Zunger
Nature materials 4 (5), 391-394, 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
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
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
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
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
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
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
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
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
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
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
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
Direct-Bandgap 2D Silver–Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation
MK Jana, SM Janke, DJ Dirkes, S Dovletgeldi, C Liu, X Qin, K Gundogdu, ...
Journal of the American Chemical Society 141 (19), 7955-7964, 2019
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