Thierry Deutsch
Thierry Deutsch
Head of the L_Sim laboratory (CEA/UGA, INAC, Grenoble)
Adresse e-mail validée de cea.fr - Page d'accueil
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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
23922009
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
6281998
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
5052016
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
3472008
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
2051999
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
2032006
A fourfold coordinated point defect in silicon
S Goedecker, T Deutsch, L Billard
Physical review letters 88 (23), 235501, 2002
1482002
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
1232007
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
1192009
cpmd
J Hutter, A Alavi, T Deutsch, M Bernasconi, S Goedecker, D Marx, ...
MPI für Festkörperforschung and IBM Zurich Research Laboratory, Stuttgart 1995, 1995
1031995
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), 204110, 2014
962014
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
852010
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), 034102, 2011
822011
Short-range to long-range charge-transfer excitations in the zincbacteriochlorin-bacteriochlorin complex: a Bethe-Salpeter study
I Duchemin, T Deutsch, X Blase
Physical review letters 109 (16), 167801, 2012
772012
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
762015
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
721994
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
702011
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), 104109, 2013
612013
Computer code CPMD, version 3.11
J Hutter, M Parrinello, D Marx, P Focher, M Tuckerman, W Andreoni, ...
Copyright IBM Corp. and MPI-FKF, Stuttgart 2002, 2000
57*2000
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
512017
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