Xavier Andrade
Xavier Andrade
Подтвержден адрес электронной почты в домене llnl.gov
Название
Процитировано
Процитировано
Год
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
6132006
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
3852015
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
2472012
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
1362007
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
1292009
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
1042008
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), 124119, 2020
932020
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
622012
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
622011
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
572012
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
562009
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
552010
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 74 (22), 224405, 2006
552006
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
512013
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
502009
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
472015
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
412016
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
372008
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
302013
Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond
RL Aggarwal, LW Farrar, SK Saikin, X Andrade, A Aspuru-Guzik, DL Polla
Solid State Communications 152 (3), 204-209, 2012
242012
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Статьи 1–20