T. Deutsch

发表

Reproducibility in density functional theory calculations of solids

Stefano de Gironcoli, D. Hamann, A. Tkatchenko, 2016, Science.

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

M. E. Casida, T. Deutsch, L. Genovese, 2011, 1108.3475.

WAVELETS FOR DENSITY-FUNCTIONAL THEORY AND POST-DENSITY-FUNCTIONAL-THEORY CALCULATIONS

M. E. Casida, T. Deutsch, L. Genovese, 2011, 1110.4853.

A fourfold coordinated point defect in silicon.

S. Goedecker, T. Deutsch, L. Billard, 2002, Physical review letters.

CO oxidation on Pt(111): An ab initio density functional theory study

Ali Alavi, Thierry Deutsch, Jürg Hutter, 1998 .

Efficient solution of Poisson's equation with free boundary conditions.

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2006, The Journal of chemical physics.

Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane.

Thierry Deutsch, Bhaarathi Natarajan, M. E. Casida, 2010, Physical chemistry chemical physics : PCCP.

On the stability of (001) Au/Ni artificially modulated structures grown by MBE

A. Marty, T. Deutsch, B. Gilles, 2001 .

Hrem Observations, Peels Analysis and Numerical Simulations of Au/Ni Mbe Multilayers

A. Marty, T. Deutsch, C. Colliex, 1993 .

Many-body Green's function study of coumarins for dye-sensitized solar cells

X. Blase, I. Duchemin, T. Deutsch, 2012, 1209.1900.

Structural metastability of endohedral silicon fullerenes

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2010, 1003.5810.

Non-Born–Oppenheimer Dynamics and Conical Intersections

M. E. Casida, T. Deutsch, B. Natarajan, 2011, 1102.1849.

J an 2 00 2 Structure determination of the ( 3 √ 3 × 3 √ 3 ) reconstructed α − Al 2 O 3 ( 0001 )

T. Deutsch, G. Renaud, F. Lançon, 2021 .

First-Principles Calculations of the Ideal Cleavage Energy of Bulk Niobium(111)/ α-Alumina(0001) Interfaces

A. Alavi, M. Finnis, T. Deutsch, 1999 .

A fourfold coordinated point defect in silicon.

S. Goedecker, T. Deutsch, L. Billard, 2002, Physical review letters.

Efficient solution of Poisson's equation with free boundary conditions.

G. Beylkin, S. Goedecker, T. Deutsch, 2006, The Journal of chemical physics.

ABINIT: First-principles approach to material and nanosystem properties

Stefan Goedecker, Thierry Deutsch, Giovanni Onida, 2009, Comput. Phys. Commun..

Revisiting the domain model for lithium intercalated graphite

Thierry Deutsch, Luigi Genovese, Pascal Pochet, 2013, 1612.04709.

Accurate complex scaling of three dimensional numerical potentials.

Thierry Deutsch, Luigi Genovese, Alessandro Cerioni, 2013, The Journal of chemical physics.

Germanium diffusion mechanisms in silicon from first principles

D. Caliste, T. Deutsch, P. Pochet, 2007 .

Stability and internal stresses in Au(001)/Ni multilayers

T. Deutsch, F. Lançon, 2003 .

Computer simulation of Au(001)/Ni multilayers: comparison with experiments

T. Deutsch, F. Lançon, J. Thibault, 1995 .

Quantitative analysis of the deformation and chemical profiles of strained multilayers

Thierry Deutsch, Frédéric Lançon, Alain Marty, 1994 .

Daubechies wavelets as a basis set for density functional pseudopotential calculations.

Reinhold Schneider, Stefan Goedecker, Thierry Deutsch, 2008, The Journal of chemical physics.

Accurate and efficient linear scaling DFT calculations with universal applicability.

Stefan Goedecker, Thierry Deutsch, Laura E Ratcliff, 2015, Physical chemistry chemical physics : PCCP.

Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures

S. Goedecker, T. Deutsch, L. Genovese, 2009, 0904.1543.

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations.

Álvaro Vázquez-Mayagoitia, Stefan Goedecker, Thierry Deutsch, 2012, The Journal of chemical physics.

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations.

Thierry Deutsch, Viviana Cristiglio, Luigi Genovese, 2020, The Journal of chemical physics.

Challenges in large scale quantum mechanical calculations

Thierry Deutsch, Luigi Genovese, Stephan Mohr, 2016, 1609.00252.

Daubechies wavelets for linear scaling density functional theory.

Stefan Goedecker, Thierry Deutsch, Laura E Ratcliff, 2014, The Journal of chemical physics.

F eb 2 01 1 1 Real-Time Dynamics and Conical Intersections

Thierry Deutsch, Mark Earl Casida, Bhaarathi Natarajan, 2013 .

Electron–phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory

X. Blase, V. Olevano, I. Duchemin, 2012, Journal of Materials Science.

First-principles prediction of stable SiC cage structures and their synthesis pathways

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2010 .

Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods.

David Beljonne, Thierry Deutsch, Wolfgang Wenzel, 2015, Journal of chemical theory and computation.

Fragment approach to constrained density functional theory calculations using Daubechies wavelets.

Thierry Deutsch, Laura E Ratcliff, Luigi Genovese, 2015, The Journal of chemical physics.

Energetic Effects in the Au-Ni System

A. Pasturel, T. Deutsch, 1996 .

Short-range to long-range charge-transfer excitations in the zincbacteriochlorin-bacteriochlorin complex: a Bethe-Salpeter study.

X. Blase, I. Duchemin, T. Deutsch, 2012, Physical review letters.

Exploring approximations to the GW self-energy ionic gradients

X. Blase, P. Boulanger, I. Duchemin, 2015, 1501.07058.

Low-energy boron fullerenes: Role of disorder and potential synthesis pathways

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2011 .

Optimized energy landscape exploration using the ab initio based activation-relaxation technique.

Thierry Deutsch, Luigi Genovese, Pascal Pochet, 2011, The Journal of chemical physics.

Structure determination of the () reconstructed α-Al2O3(0001)

T. Deutsch, G. Renaud, F. Lançon, 2002, cond-mat/0201299.

Metallofullerenes as fuel cell electrocatalysts: a theoretical investigation of adsorbates on C59Pt.

Thierry Deutsch, Luigi Genovese, T. Deutsch, 2010, Physical chemistry chemical physics : PCCP.

Efficient and accurate three-dimensional Poisson solver for surface problems.

S. Goedecker, T. Deutsch, L. Genovese, 2007, The Journal of chemical physics.

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures

Jean-François Méhaut, Stefan Goedecker, Thierry Deutsch, 2016 .

Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures.

Jean-François Méhaut, Stefan Goedecker, Thierry Deutsch, 2009, The Journal of chemical physics.

Wavelet-Based Density Functional Theory Calculation on Massively Parallel Hybrid Architectures

Jean-François Méhaut, Thierry Deutsch, Luigi Genovese, 2011 .

SERENADE : safer and ecodesign research and education applied to nanomaterial development, the new generation of materials safer by design

Jean-Yves Bottero, Jérôme Rose, C. De Garidel, 2017 .

Optimizing 3D Convolutions for Wavelet Transforms on CPUs with SSE Units and GPUs

Thierry Deutsch, Luigi Genovese, Vania Marangozova-Martin, 2013, Euro-Par.

Phase diagram, structure, and magnetic properties of the Ge-Mn system: A first-principles study

D. Caliste, T. Deutsch, P. Pochet, 2011 .

BOAST: A metaprogramming framework to produce portable and efficient computing kernels for HPC applications

Jean-François Méhaut, Frédéric Desprez, Thierry Deutsch, 2018, Int. J. High Perform. Comput. Appl..

Magnetic anisotropy in icosahedral cobalt clusters

T. Deutsch, C. Portemont, R. Morel, 2007 .

Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations.

Thierry Deutsch, Luigi Genovese, T. Deutsch, 2015, Physical chemistry chemical physics : PCCP.

An efficient 3-dim FFT for plane wave electronic structure calculations on massively parallel machines composed of multiprocessor nodes

Stefan Goedecker, Mireille Boulet, Thierry Deutsch, 2003 .

Instrumental Data Management and Scientific Workflow Execution: the CEA Case Study

Jean-François Méhaut, Frédéric Desprez, Thierry Deutsch, 2019, 2019 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).