octopus: a first-principles tool for excited electron–ion dynamics MAL Marques, A Castro, GF Bertsch, A Rubio
Computer Physics Communications 151 (1), 60-78, 2003
901 2003 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
736 2006 Propagators for the time-dependent Kohn–Sham equations A Castro, MAL Marques, A Rubio
The Journal of chemical physics 121 (8), 3425-3433, 2004
663 2004 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
564 2015 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
336 2020 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
319 2012 TDDFT in massively parallel computer architectures: The OCTOPUS project X Andrade, J Alberdi-Rodriguez, DA Strubbe, MJT Oliveira, F Nogueira, ...
Psi-k Scientific Highlights (highlight of the month) April 7 (8), 2012
319 * 2012 Time-Dependent Density-Functional Approach for Biological Chromophores:<? format?> The Case of the Green Fluorescent Protein MAL Marques, X López, D Varsano, A Castro, A Rubio
Physical review letters 90 (25), 258101, 2003
250 2003 basic solid state physics A Castro, H Appel, M Oliveira, CA Rozzi, X Andrade, F Lorenzen, ...
phys. stat. sol.(b) 243 (11), 2465-2488, 2006
240 2006 Alignment-dependent ionization of N 2, O 2, and CO 2 in intense laser fields S Petretti, YV Vanne, A Saenz, A Castro, P Decleva
Physical review letters 104 (22), 223001, 2010
203 2010 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
177 2009 Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation A Castro, MAL Marques, JA Alonso, GF Bertsch, A Rubio
The European Physical Journal D-Atomic, Molecular, Optical and Plasma …, 2004
162 2004 Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory MAL Marques, A Castro, A Rubio
The Journal of Chemical Physics 115 (7), 3006-3014, 2001
155 2001 Single-active-electron approximation for describing molecules in ultrashort laser pulses and its application to molecular hydrogen M Awasthi, YV Vanne, A Saenz, A Castro, P Decleva
Physical Review A—Atomic, Molecular, and Optical Physics 77 (6), 063403, 2008
139 2008 Optimal control of quantum rings by terahertz laser pulses E Räsänen, A Castro, J Werschnik, A Rubio, EKU Gross
Physical review letters 98 (15), 157404, 2007
137 2007 Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time‐Dependent Density Functional Theory U De Giovannini, G Brunetto, A Castro, J Walkenhorst, A Rubio
ChemPhysChem 14 (7), 1363-1376, 2013
122 2013 Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination<? format?> of Optimal Control and Time-Dependent Density-Functional Theory A Castro, J Werschnik, EKU Gross
Physical review letters 109 (15), 153603, 2012
109 2012 Propagators for the time-dependent Kohn–Sham equations: Multistep, Runge–Kutta, exponential Runge–Kutta, and commutator free Magnus methods A Gómez Pueyo, MAL Marques, A Rubio, A Castro
Journal of chemical theory and computation 14 (6), 3040-3052, 2018
107 2018 Can optical spectroscopy directly elucidate the ground state of A Castro, MAL Marques, JA Alonso, GF Bertsch, K Yabana, A Rubio
The Journal of chemical physics 116 (5), 1930-1933, 2002
82 2002 Optical absorption of the blue fluorescent protein: A first-principles study X Lopez, MAL Marques, A Castro, A Rubio
Journal of the American Chemical Society 127 (35), 12329-12337, 2005
81 2005 