Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data A Tkatchenko, M Scheffler
Physical review letters 102 (7), 073005, 2009
5449 2009 Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al (111) J Neugebauer, M Scheffler
Physical Review B 46 (24), 16067, 1992
2658 1992 Ab initio 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
2472 2009 Composition, structure, and stability of RuO 2 (110) as a function of oxygen pressure K Reuter, M Scheffler
Physical Review B 65 (3), 035406, 2001
2242 2001 Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory M Fuchs, M Scheffler
Computer Physics Communications 119 (1), 67-98, 1999
1817 1999 Accurate and efficient method for many-body van der Waals interactions A Tkatchenko, RA DiStasio Jr, R Car, M Scheffler
Physical review letters 108 (23), 236402, 2012
1348 2012 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
998 2016 Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics M Bockstedte, A Kley, J Neugebauer, M Scheffler
Computer physics communications 107 (1-3), 187-222, 1997
936 1997 The co/pt (111) puzzle PJ Feibelman, B Hammer, JK Nørskov, F Wagner, M Scheffler, R Stumpf, ...
The Journal of Physical Chemistry B 105 (18), 4018-4025, 2001
811 2001 Big data of materials science: critical role of the descriptor LM Ghiringhelli, J Vybiral, SV Levchenko, C Draxl, M Scheffler
Physical review letters 114 (10), 105503, 2015
792 2015 New tolerance factor to predict the stability of perovskite oxides and halides CJ Bartel, C Sutton, BR Goldsmith, R Ouyang, CB Musgrave, ...
Science advances 5 (2), eaav0693, 2019
713 2019 Trends of the surface relaxations, surface energies, and work functions of the 4d transition metals M Methfessel, D Hennig, M Scheffler
Physical Review B 46 (8), 4816, 1992
698 1992 CO oxidation as a prototypical reaction for heterogeneous processes HJ Freund, G Meijer, M Scheffler, R Schlögl, M Wolf
Angewandte Chemie International Edition 50 (43), 10064-10094, 2011
678 2011 Hallmark of perfect graphene EJ Duplock, M Scheffler, PJD Lindan
Physical review letters 92 (22), 225502, 2004
638 2004 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
637 2012 Assessment and validation of machine learning methods for predicting molecular atomization energies K Hansen, G Montavon, F Biegler, S Fazli, M Rupp, M Scheffler, ...
Journal of Chemical Theory and Computation 9 (8), 3404-3419, 2013
620 2013 Analysis of separable potentials X Gonze, R Stumpf, M Scheffler
Physical Review B 44 (16), 8503, 1991
618 1991 Density-functional theory with screened van der Waals interactions for the modeling of hybrid inorganic-organic systems VG Ruiz, W Liu, E Zojer, M Scheffler, A Tkatchenko
Physical review letters 108 (14), 146103, 2012
604 2012 The Hematite ( XG Wang, W Weiss, SK Shaikhutdinov, M Ritter, M Petersen, F Wagner, ...
Physical review letters 81 (5), 1038, 1998
595 1998 Effect of the Environment on XG Wang, A Chaka, M Scheffler
Physical Review Letters 84 (16), 3650, 2000
578 2000 