| ABINIT: First-principles approach to material and nanosystem properties X Gonze, B Amadon, PM Anglade, JM Beuken, F Bottin, P Boulanger, ... Computer Physics Communications 180 (12), 2582-2615, 2009 | 3071 | 2009 |
| Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ... Science 351 (6280), 2016 | 1409 | 2016 |
| CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study A Alavi, P Hu, T Deutsch, PL Silvestrelli, J Hutter Physical Review Letters 80 (16), 3650, 1998 | 828 | 1998 |
| Daubechies wavelets as a basis set for density functional pseudopotential calculations L Genovese, A Neelov, S Goedecker, T Deutsch, SA Ghasemi, A Willand, ... The Journal of Chemical Physics 129 (1), 014109, 2008 | 432 | 2008 |
| Efficient solution of Poisson's equation with free boundary conditions L Genovese, T Deutsch, A Neelov, S Goedecker, G Beylkin The Journal of Chemical Physics 125 (7), 074105, 2006 | 250 | 2006 |
| First-principles calculations of the ideal cleavage energy of bulk niobium (111)/α-alumina (0001) interfaces IG Batirev, A Alavi, MW Finnis, T Deutsch Physical review letters 82 (7), 1510-1513, 1999 | 227 | 1999 |
| Accurate and efficient linear scaling DFT calculations with universal applicability S Mohr, LE Ratcliff, L Genovese, D Caliste, P Boulanger, S Goedecker, ... Physical Chemistry Chemical Physics 17 (47), 31360-31370, 2015 | 175 | 2015 |
| Challenges in large scale quantum mechanical calculations LE Ratcliff, S Mohr, G Huhs, T Deutsch, M Masella, L Genovese Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (1), e1290, 2017 | 167 | 2017 |
| A fourfold coordinated point defect in silicon S Goedecker, T Deutsch, L Billard Physical review letters 88 (23), 235501, 2002 | 159 | 2002 |
| Efficient and accurate three dimensional Poisson solver for surface problems L Genovese, T Deutsch, S Goedecker The Journal of Chemical Physics 127 (5), 054704, 2007 | 146 | 2007 |
| cpmd J Hutter, A Alavi, T Deutsch, M Bernasconi, S Goedecker, D Marx, ... MPI für Festkörperforschung and IBM Zurich Research Laboratory, Stuttgart 1995, 1995 | 146 | 1995 |
| Density functional theory calculation on many-cores hybrid CPU-GPU architectures L Genovese, M Ospici, T Deutsch, JF Méhaut, A Neelov, S Goedecker The Journal of Chemical Physics 131 (3), 034103, 2009 | 142 | 2009 |
| Daubechies wavelets for linear scaling density functional theory S Mohr, LE Ratcliff, P Boulanger, L Genovese, D Caliste, T Deutsch, ... The Journal of chemical physics 140 (20), 2014 | 135 | 2014 |
| Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane M Huix-Rotllant, B Natarajan, A Ipatov, CM Wawire, T Deutsch, ... Physical Chemistry Chemical Physics 12 (39), 12811-12825, 2010 | 135 | 2010 |
| Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations A Willand, YO Kvashnin, L Genovese, Á Vázquez-Mayagoitia, AK Deb, ... The Journal of chemical physics 138 (10), 2013 | 126 | 2013 |
| Short-Range to Long-Range Charge-Transfer Excitations in the<? format?> Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study I Duchemin, T Deutsch, X Blase Physical review letters 109 (16), 167801, 2012 | 123 | 2012 |
| Optimized energy landscape exploration using the ab initio based activation-relaxation technique E Machado-Charry, LK Béland, D Caliste, L Genovese, T Deutsch, ... The Journal of chemical physics 135 (3), 2011 | 110 | 2011 |
| Daubechies wavelets for high performance electronic structure calculations: The BigDFT project L Genovese, B Videau, M Ospici, T Deutsch, S Goedecker, JF Méhaut Comptes rendus. Mécanique 339 (2-3), 149-164, 2011 | 98 | 2011 |
| Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations LE Ratcliff, W Dawson, G Fisicaro, D Caliste, S Mohr, A Degomme, ... The Journal of chemical physics 152 (19), 2020 | 95 | 2020 |
| Quantitative analysis of the deformation and chemical profiles of strained multilayers P Bayle, T Deutsch, B Gilles, F Lançon, A Marty, J Thibault Ultramicroscopy 56 (1-3), 94-107, 1994 | 78 | 1994 |
Luigi GenoveseCEA / IRIG / MEM / L_Sim, F-38000 Grenoble, France在 cea.fr 的电子邮件经过验证