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Xavier Andrade
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octopus: a tool for the application of time‐dependent density functional theory
A Castro, H Appel, M Oliveira, CA Rozzi, X Andrade, F Lorenzen, ...
physica status solidi (b) 243 (11), 2465-2488, 2006
7432006
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
X Andrade, D Strubbe, U De Giovannini, AH Larsen, MJT Oliveira, ...
Physical Chemistry Chemical Physics 17 (47), 31371-31396, 2015
5712015
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ...
The Journal of chemical physics 152 (12), 2020
3432020
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
X Andrade, J Alberdi-Rodriguez, DA Strubbe, MJT Oliveira, F Nogueira, ...
Journal of Physics: Condensed Matter 24 (23), 233202, 2012
3242012
Modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
X Andrade, A Castro, D Zueco, JL Alonso, P Echenique, F Falceto, ...
Journal of Chemical Theory and Computation 5 (4), 728-742, 2009
1772009
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper) polarizabilities
X Andrade, S Botti, MAL Marques, A Rubio
The Journal of chemical physics 126, 184106, 2007
1552007
Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory
JL Alonso, X Andrade, P Echenique, F Falceto, D Prada-Gracia, A Rubio
Physical review letters 101 (9), 96403, 2008
1372008
Compressed Sensing for Multidimensional Spectroscopy Experiments
JN Sanders, SK Saikin, S Mostame, X Andrade, JR Widom, AH Marcus, ...
The Journal of Physical Chemistry Letters 3 (18), 2697-2702, 2012
812012
Massively Parallel First-Principles Simulation of Electron Dynamics in Materials
EW Draeger, X Andrade, JA Gunnels, A Bhatele, A Schleife, AA Correa
2016 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2016
702016
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
X Andrade, A Aspuru-Guzik
Physical Review Letters 107 (18), 183002, 2011
702011
Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods
X Andrade, A Aspuru-Guzik
Journal of Chemical Theory and Computation 9 (10), 4360-4373, 2013
692013
Theoretical investigation of free-standing CoPd nanoclusters as a function of cluster size and stoichiometry in the Pd-rich phase: Geometry, chemical order, magnetism, and …
F Aguilera-Granja, A Vega, J Rogan, X Andrade, G García
Physical Review B—Condensed Matter and Materials Physics 74 (22), 224405, 2006
672006
Application of compressed sensing to the simulation of atomic systems
X Andrade, JN Sanders, A Aspuru-Guzik
Proceedings of the National Academy of Sciences 109 (35), 13928-13933, 2012
642012
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
D Varsano, LA Espinosa-Leal, X Andrade, MAL Marques, R di Felice, ...
Phys. Chem. Chem. Phys. 11 (22), 4481-4489, 2009
642009
Basis set effects on the hyperpolarizability of CHCl: Gaussian-type orbitals, numerical basis sets and real-space grids
FD Vila, DA Strubbe, Y Takimoto, X Andrade, A Rubio, SG Louie, JJ Rehr
The Journal of chemical physics 133, 034111, 2010
632010
Optical and magnetic properties of boronfullerenes
S Botti, A Castro, NN Lathiotakis, X Andrade, MAL Marques
Phys. Chem. Chem. Phys. 11 (22), 4523-4527, 2009
612009
Insights into colour-tuning of chlorophyll optical response in green plants
J Jornet-Somoza, J Alberdi-Rodriguez, BF Milne, X Andrade, ...
Physical Chemistry Chemical Physics 17 (40), 26599-26606, 2015
592015
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces
S Botti, A Castro, X Andrade, A Rubio, MAL Marques
Physical Review B 78 (3), 035333, 2008
412008
A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations
P García‐Risueño, J Alberdi‐Rodriguez, MJT Oliveira, X Andrade, ...
Journal of computational chemistry, 2013
352013
Negative differential conductivity in liquid aluminum from real-time quantum simulations
X Andrade, S Hamel, AA Correa
The European Physical Journal B 91 (10), 1-7, 2018
312018
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