Следене
Thierry Deutsch
Thierry Deutsch
Head of the MEM laboratory (CEA/UGA, Grenoble, France)
Потвърден имейл адрес: cea.fr - Начална страница
Заглавие
Позовавания
Позовавания
Година
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
31452009
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), 2016
14122016
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
8241998
V. peybroeck, JM Wills, JR Yates, GX Zhang, S. Cottenier
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351, 1415-1423, 2016
4502016
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
4352008
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
2552006
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
2271999
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
1762015
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
1712017
A fourfold coordinated point defect in silicon
S Goedecker, T Deutsch, L Billard
Physical review letters 88 (23), 235501, 2002
1602002
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
1502007
cpmd
J Hutter, A Alavi, T Deutsch, M Bernasconi, S Goedecker, D Marx, ...
MPI für Festkörperforschung and IBM Zurich Research Laboratory, Stuttgart 1995, 1995
1491995
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
1452009
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
1362014
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
1362010
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
1262013
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
1212012
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
1102011
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
1012011
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
962020
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