Thierry Deutsch

发表

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 .

Accurate complex scaling of three dimensional numerical potentials.

Thierry Deutsch, Luigi Genovese, Alessandro Cerioni, 2013, 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.

Linear-scaling density-functional theory with wavelets: challenges and opportunities for petascale and beyond

Thierry Deutsch, Luigi Genovese, Stephan Mohr, 2015 .

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

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

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).

Organizing Software Growth and Distributed Development: The Case of Abinit

Thierry Deutsch, Xavier Gonze, Yann Pouillon, 2011, Computing in Science & Engineering.

ABINIT: First-principles approach to material and nanosystem properties

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

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

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

Challenges in large scale quantum mechanical calculations

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

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures

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

Wavelets for electronic structure calculations

Thierry Deutsch, Luigi Genovese, 2011 .

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.

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

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

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

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

SGPU-2: a runtime system for using large applications on clusters of hybrid nodes

Jean-François Méhaut, Thierry Deutsch, Dimitri Komatitsch, 2011 .

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.

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

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

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

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

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..

Exact solution of the many-body problem with a $\mathcal{O}\left(n^6\right)$ complexity

Thierry Deutsch, 2021 .

Daubechies wavelets for linear scaling density functional theory.

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

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

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

Structural metastability of endohedral silicon fullerenes

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

Quantitative analysis of the deformation and chemical profiles of strained multilayers

Thierry Deutsch, Frédéric Lançon, Alain Marty, 1994 .

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

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2007, The Journal of chemical physics.

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

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

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

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2010 .

Linear scaling relaxation of the atomic positions in nanostructures

Stefan Goedecker, Thierry Deutsch, Frederic Lancon, 2001 .

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.

Fullerene-Based Materials as Catalysts for Fuel Cells

Thierry Deutsch, Alejandro A. Franco, Margaret A. Gabriel, 2010 .

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

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

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

Ali Alavi, Thierry Deutsch, Jürg Hutter, 1998 .

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.

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

Stefan Goedecker, Thierry Deutsch, Luigi Genovese, 2011 .

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.

Revisiting the domain model for lithium intercalated graphite

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