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  1. N. Tancogne-Dejean, F. G. Eich, and A. Rubio, Effect of spin-orbit coupling on the high harmonics from the topological Dirac semimetal Na3Bi, npj Computational Materials 8 145 (2022)
  2. O. Neufeld, Z. Nourbakhsh, N. Tancogne-Dejean, and A. Rubio, Ab Initio Cluster Approach for High Harmonic Generation in Liquids, J. Chem. Theory Comput. 18 4117 (2022)


  1. T. J.-Y. Derrien, N. Tancogne-Dejean, V. P. Zhukov, H. Appel, A. Rubio, and N. M. Bulgakova, Photoionization and transient Wannier-Stark ladder in silicon: First-principles simulations versus Keldysh

theory, Physical Review B 104 L241201 (2021)

  1. O. Neufeld, N. Tancogne-Dejean, U. De Giovannini, H. Hübener, and A. Rubio, Light-Driven Extremely Nonlinear Bulk Photogalvanic Currents, Physical Review Letters 127 126601 (2021)
  2. Beaulieu, Samuel and Dong, Shuo and Tancogne-Dejean, Nicolas and others, Ultrafast dynamical Lifshitz transition, Science Advances 7 eabd9275 (2021)
  3. Z. Nourbakhsh, N. Tancogne-Dejean, H. Merdji, and A. Rubio, High Harmonics and Isolated Attosecond Pulses from MgO, Phys. Rev. Applied 15 014013 (2021)


  1. N. Tancogne-Dejean, and A. Rubio, Parameter-free hybridlike functional based on an extended Hubbard model: DFT+U+V, Physical Review B 102 155117 (2020)
  2. N. Tancogne-Dejean, M. A. Sentef, and A. Rubio, Ultrafast transient absorption spectroscopy of the charge-transfer insulator NiO: Beyond the dynamical Franz-Keldysh effect, Physical Review B 102 115106 (2020)
  3. G. Gatti, A. Crepaldi, M. Puppin, N. Tancogne-Dejean, L. Xian, U. De Giovannini, S. Roth, S. Polishchuk, Ph. Bugnon, A. Magrez, H. Berger, F. Frassetto, L. Poletto, L. Moreschini, S. Moser, A. Bostwick, Eli Rotenberg, A. Rubio, M. Chergui, and M. Grioni, Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe, Physical Review Letters 125 076401 (2020)
  4. M. Buzzi, D. Nicoletti, M. Fechner, N. Tancogne-Dejean, M. A. Sentef, A. Georges, T. Biesner, E. Uykur, M. Dressel, A. Henderson, T. Siegrist, J. A. Schlueter, K. Miyagawa, K. Kanoda, M.-S. Nam, A. Ardavan, J. Coulthard, J. Tindall, F. Schlawin, D. Jaksch, and A. Cavalleri, Photomolecular High-Temperature Superconductivity, Physical Review X 10 031028 (2020)
  5. N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A. A. Correa, U. De Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. A. Sato, C. Schäfer, I. Theophilou, A. Welden, A. Rubio, Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems, The Journal of Chemical Physics 152 124119 (2020)
  6. Nicolas Tancogne-Dejean, Florian G.Eich, Angel Rubio, Time-Dependent Magnons from First Principles, Journal of Chemical Theory and Computation 16 1007 (2020)
  7. M. S. Mrudul, N. Tancogne-Dejean, A. Rubio, G. Dixit, High-harmonic generation from spin-polarized defects in solids, NPJ Computation Materials 6 10 (2020)


  1. Kevin Ryczko, David A. Strubbe, Isaac Tamblyn, Deep Learning and Density Functional Theory, Physical Review A 100 022512 (2019)
  2. Lede Xian, Dante M. Kennes, Nicolas Tancogne-Dejean, Massimo Altarelli, Angel Rubio, Multiflat Bands and Strong Correlations in Twisted Bilayer Boron Nitride: Doping-Induced Correlated Insulator and Superconductor, Nano Letters (2019)
  3. N. Klemke, N. Tancogne-Dejean, G. M. Rossi, Y. Yang, F. Scheiba, R. E. Mainz, G. Di Sciacca, A. Rubio, F. X. Kärtner, O. D. Mücke, Polarization-state-resolved high-harmonic spectroscopy of solids, Nature Communications 10 1319 (2019)


  1. Ruggenthaler, Michael and Tancogne-Dejean, Nicolas and Flick, Johannes and Appel, Heiko and Rubio, Angel, From a quantum-electrodynamical light--matter description to novel spectroscopies, Nature Reviews Chemistry 2 0118 (2018)
  2. Guillaume Le Breton, Angel Rubio, and Nicolas Tancogne-Dejean, High-harmonic generation from few layer hexagonal boron nitride: Evolution from monolayer to bulk response, Phys. Rev. B 98 165308 (2018)
  3. G. Topp, N. Tancogne-Dejean, A. F. Kemper, A. Rubio, and M. A. Sentef, All-optical nonequilibrium pathway to stabilising magnetic Weyl semimetals in pyrochlore iridates, Nat. Commun. 9 4452 (2018)
  4. Nicolas Tancogne-Dejean, Michael A. Sentef, and Angel Rubio, Ultrafast Modification of Hubbard U in a Strongly Correlated Material: Ab initio High-Harmonic Generation in NiO, Phys. Rev. Lett. 121 097402 (2018)
  5. Nicolas Tancogne-Dejean, and Angel Rubio, Atomic-like high-harmonic generation from two-dimensional materials, Sci. Adv. 4 eaao5207 (2018)
  6. Weiliang Wang, Weitao Yang and Zhibing Li, Field Electron Emission Images Far Away from A Semi-infinitely Long Emitter: A Multi-scale Simulation, J. Phys. Chem. C 122 27754 (2018)


  1. Nicolas Tancogne-Dejean, Micael J. T. Oliveira, and Angel Rubio, Self-consistent DFT+U method for real-space time-dependent density functional theory calculations, Phys. Rev. B 96 245133 (2017)
  2. Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner, and Angel Rubio, Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics, Nat. Comm. 8 745 (2017)
  3. Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner, and Angel Rubio, Impact of the Electronic Band Structure in High-Harmonic Generation Spectra of Solids, Phys. Rev. Lett. 118 087403 (2017)
  4. Xi Liu, Pengcheng Li, Xiaosong Zhu, Pengfei Lan, Qingbin Zhang, and Peixiang Lu, Probing the π-π* transitions in conjugated compounds with an infrared femtosecond laser, Physical Review A 95 033421 (2017)
  5. Dian Wang, Xiaosong Zhu, Xi Liu, Liang Li, Xiaofan, Zhang, Pengfei Lan, and Peixiang Lu, High harmonic generation from axial chiral molecules, Optics Express 25 23502-23516 (2017)


  1. Yu Xia and Zhibing Li, Laser-assisted field evaporation of metal oxides A time-dependent density functional theory study, J. Chem. Phys. 145 204704 (2016)
  2. Xi Liu, Xiaosong Zhu, Liang Li, Yang Li, Qingbin Zhang, Pengfei Lan, and Peixiang Lu, Selection rules of high-order-harmonic generation: Symmetries of molecules and laser fields, Physical Review A 94 033410 (2016)
  3. Xiaosong Zhu, Xi Liu, Pengfei Lan, Dian Wang, Qingbin Zhang, Wei Li, and Peixiang Lu, Anomalous circular dichroism in high harmonic generation of stereoisomers with two chiral centers, Optics Express 24 24824-24835 (2016)


  1. Xavier Andrade, David A. Strubbe, Umberto De Giovannini, Ask Hjorth Larsen, Micael J. T. Oliveira, Joseba Alberdi-Rodriguez, Alejandro Varas, Iris Theophilou, Nicole Helbig, Matthieu Verstraete, Lorenzo Stella, Fernando Nogueira, Alán Aspuru-Guzik, Alberto Castro, Miguel A. L. Marques, Ángel Rubio, Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems, Physical Chemistry Chemical Physics 17 31371-31396 (2015)
  2. H.-Ch. Weissker, O. Lopez-Acevedo, R. L. Whetten, and X. López-Lozano, Optical Spectra of the Special Au144 Gold-Cluster Compounds: Sensitivity to Structure and Symmetry, J. Phys. Chem. C (2015)
  3. J. A. B. Marcilla, and A. Castro, Ultrafast single electron spin manipulation in 2D semiconductor quantum dots with optimally controlled time-dependent electric fields through spin-orbit coupling, The European Physical Journal B 88 15 (2015)
  4. M. J. T. Oliveira, B. Mignolet, T. Kus, T. A. Papadopoulos, F. Remacle , and M. J. Verstraete, Computational benchmarking for ultrafast electron dynamics: wavefunction methods vs density functional theory, Journal of Chemical Theory and Computing (2015)
  5. S. Pittalis, F. Troiani, C. A. Rozzi, and G. Vignale, Ab initio theory of spin entanglement in atoms and molecules, Physical Review B 91 075109 (2015)
  6. A. Crawford-Uranga, D. J. Mowbray, and D. M. Cardamone, Quantum-ionic features in the absorption spectra of homonuclear diatomic molecules, Physical Review A 91 033410 (2015)
  7. Fei Mao, Chao Zhang, Feng-Shou Zhang, Theoretical study of the channeling effect in the electronic stopping power of silicon carbide nanocrystal for low-energy protons and helium ions, Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 342 215-220 (2015)
  8. Markus Kitzler, Xinhua Xie, and Andrius Baltuška, Exploring and Controlling Fragmentation of Polyatomic Molecules with Few-Cycle Laser Pulses, Progress in Ultrafast Intense Laser Science XI 43-72 (2015)
  9. Jaewook Kim, Kwangwoo Hong, Sunghwan Choi, Sang-Yeon Hwang and Woo Youn Kim, Configuration interaction singles based on the real-space numerical grid method: Kohn–Sham versus Hartree–Fock orbitals, Physical Chemistry Chemical Physics (2015)
  10. Masoud Bezi Javan, Surface passivation effects on the electronic and optical properties of 3C-SiC nanocrystals, Physica B: Condensed Matter 456 321–329 (2015)
  11. Yousof Mardoukhi, Charge density control of quantum dot lattices, Master's thesis (2015)
  12. R. A. Ganeev, M. Suzuki, S. Yoneya, and H. Kuroda, High-order harmonic generation during propagation of femtosecond pulses through the laser-produced plasmas of semiconductors, J. Appl. Phys. 117 023114 (2015)


  1. A. Crawford-Uranga, U. De Giovannini, E. Räsaäen, M. J .T. Oliveira, D. J. Mowbray, G. M. Nikolopoulos, E. T. Karamatskos, D. Markellos, P. Lambropoulos, S. Kurth, A. Rubio, Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays, Phys. Rev. A 90 033412 (2014)
  2. M. J. T. Oliveira, P. V. C. Medeiros, J. R. F. Sousa, F. Nogueira, G. K. Gueorguiev, Optical and Magnetic Excitations of Metal-Encapsulating Si Cages: A Systematic Study by Time-Dependent Density Functional Theory, J. Phys. Chem. C 118 11377-11384 (2014)
  3. T. J. Eisenmayer and F. Buda, Real-time Simulations of Photoinduced Coherent Charge Transfer and Proton-Coupled Electron Transfer, ChemPhysChem 15 3258–3263 (2014)
  4. J. Alberdi-Rodriguez, M. J. T. Oliveira, P. García-Risueño, Fernando Nogueira, J. Muguerza, A. Arruabarrena, A. Rubio, Recent Memory and Performance Improvements in Octopus Code, ICCSA 2014 - Lecture Notes in Computer Science 8582 607-622 (2014)
  5. P. García-Risueño, J. Alberdi-Rodriguez, M. J. T. Oliveira, X. Andrade, M. Pippig, J. Muguerza, A. Arruabarrena, A. Rubio, A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations, J. Comp. Chem 36 427-444 (2014)
  6. A Crawford-Uranga, U De Giovannini, D J Mowbray, S Kurth, A Rubio, Modelling the effect of nuclear motion on the attosecond time-resolved photoelectron spectra of ethylene, J. Phys. B: At. Mol. Opt. Phys 47 124018 (2014)
  7. Robertson W. Burgess and Vicki J. Keast, TDDFT Study of the Optical Absorption Spectra of Bare Gold Clusters, J. Phys. Chem. C 118 3194–3201 (2014)


  1. X. Andrade and A. Aspuru-Guzik, Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods, J. Chem. Theo. Comput. 9 4360-4373 (2013)
  2. T. Blasi, M. F. Borunda, E. Rasanen, E. J. Heller, Optimal local control of coherent dynamics in custom-made nanostructures, Phys. Rev. B 87 241303(R) (2013)
  3. C. A. Rozzi, S. M. Falke, N. Spallanzani, A. Rubio, E. Molinari, D. Brida, M. Maiuri, G. Cerullo, H. Schramm, J. Christoffers and C. Lienau, Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system, Nat. Commun. 4 1602 (2013)
  4. Y.L. Jiao, F. Wang, X.H. Hong, W.Y. Su, Q.H. Chen, and F.S. Zhang, Electron dynamics in CaB6 induced by one- and two-color femtosecond laser, Phys. Lett. A 377 823-827 (2013)
  5. E. Räsänen and E. J. Heller, Optimal control of quantum revival, Eur. Phys. J B 86 17 (2013)
  6. E. Rasanen, S. Pittalis, S. and G. Bekçioğlu, and I. Makkonen, Large two-dimensional electronic systems: Self-consistent energies and densities at low cost, Phys. Rev. B 87 035144 (2013)
  7. L. Stella, P. Zhang, F. J. García-Vidal, A. Rubio, and P. García-González, Performance of Nonlocal Optics When Applied to Plasmonic Nanostructures, J. Phys. Chem. C 117 8941–8949 (2013)
  8. X. López Lozano, C. Mottet, and H.-Ch. Weissker, Effect of Alloying on the Optical Properties of Ag–Au Nanoparticles, J. Phys. Chem. C 117 3062–3068 (2013)
  9. J. I. Fuks, P. Elliott, A. Rubio, and N. T. Maitra, Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory, J. Phys. Chem. Lett. 4 735-739 (2013)
  10. M. R. Mack, D. Whitenack, and A. Wasserman, Exchange-correlation asymptotics and high harmonic spectra, Chemical Physics Letters 558 15-19 (2013)
  11. A. Castro, Theoretical Shaping of Femtosecond Laser Pulses for Ultrafast Molecular Photo-Dissociation with Control Techniques Based on Time-Dependent Density Functional Theory, ChemPhysChem 14 1488-1495 (2013)
  12. C. Wang, L. Jiang, X. Li, F. Wang, Y. Yuan, L. Qu, and Y. Lu, Nonlinear ionization mechanism dependence of energy absorption in diamond under femtosecond laser irradiation, J. Appl. Phys. 113 143106 (2013)
  13. M.J.T. Oliveira, and X. Gonze, Spin-orbit effects in the bismuth atom and dimer: tight-binding and density functional theory comparison, J. Phys. B: At. Mol. Opt. Phys. 46 095101 (2013)
  14. U. De Giovannini, G. Brunetto, A. Castro, J. Walkenhorst and A. Rubio, Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory, Chemphyschem 14 1363-1376 (2013)
  15. A. H. Larsen, U. De Giovannini, D. L. Whitenack, A. Wasserman and A. Rubio, Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory, J. Phys. Chem. Lett. 2734-2738 (2013)


  1. Bao-Ji Wang, Yuehua Xu and San-Huang Ke, Plasmon excitations in sodium atomic planes: A time-dependent density functional theory study, J. Chem. Phys. 137 054101 (2012)
  2. E. Rasanen, T. Blasi, M. F. Borunda, E. J. Heller, Optical control of entangled states in semiconductor quantum wells, Phys. Rev. B 86 205308 (2012)
  3. X. Andrade, J. N. Sanders, and A. Aspuru-Guzik, Application of compressed sensing to the simulation of atomic systems, Proc. Nat. Acad. Sci. USA 109 13928-13933 (2012)
  4. U. De Giovannini, D. Varsano, M. A. L. Marques, H. Appel, E. K. U. Gross, and A. Rubio, Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory, Physical Review A 85 062515 (2012)
  5. M. Wanko, P. García-Risueño, A. Rubio, Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi-empirical methods, physica status solidi (b) 249 392-400 (2012)
  6. X. Andrade, J. Alberdi-Rodriguez, D. A. Strubbe, M. J. T. Oliveira, F. Nogueira, A. Castro, J. Muguerza, A. Arruabarrena, S. G. Louie, A. Aspuru-Guzik, A. Rubio, and M. A. L. Marques, TDDFT in massively parallel computer architectures: the OCTOPUS project, J. Phys.: Condens. Matter 24 233202 (2012)
  7. J. G. Vilhena, E. Räsänen, L. Lehtovaara, and M. A. L. Marques, Violation of a local form of the Lieb-Oxford bound, Physical Review A 85 052514 (2012)
  8. J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen, and S. G. Louie, BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures, Comput. Phys. Commun. 183 1269 (2012)
  9. R.L. Aggarwal, L.W. Farrar, S.K. Saikin, X. Andrade, A. Aspuru-Guzik, D.L. Polla, Measurement of the absolute Raman cross section of the optical phonons in type Ia natural diamond, Solid State Communications 152 204-209 (2012)
  10. X. Andrade and L. Genovese, Harnessing the power of graphical processing units in Fundamentals of time-dependent density functional theory, (Springer Berlin / Heidelberg, 2012), pp. 401­-413.
  11. A. Castro, M. Isla, José I. Martínez, and J.A. Alonso, Scattering of a proton with the Li4 cluster: Non-adiabatic molecular dynamics description based on time-dependent density-functional theory, Chem. Phys. 399 130-134 (2012)
  12. P. Elliott, J. I. Fuks, A. Rubio, and N. T. Maitra, Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential, Phys. Rev. Lett. 109 266404 (2012)
  13. V. Kotimäki, E. Cicek, A. Siddiki, and E Räsänen, Time-dependent transport in Aharonov–Bohm interferometers, New J. Phys. 14 053024 (2012)
  14. S. Raghunathan and M. Nest, The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory, J. Chem. Theory Comput. 8 806–809 (2012)
  15. J. Yalong, S. Nana, H. Xuhai, W. Feng, Theoretical Study of the Optical Absorption Spectra for Small-Size Silicon Clusters, Sci. J. Phys. Sci. 2 25-31 (2012)
  16. C. Wang, L. Jiang, F. Wang, X. Li, Y.P. Yuan, L.T. Qu, and Y.F. Lu, Transient localized electron dynamics simulation during femtosecond laser tunnel ionization of diamond, Physics Letters A 376 3327-3331 (2012)
  17. S. Raghunathan and M. Nest, Limits of the Creation of Electronic Wave Packets Using Time-Dependent Density Functional Theory, J. Phys. Chem. A 116 8490-8493 (2012)
  18. L. Chiodo, A. Massaro, S. Laricchia, F. Della Sala, R. Cingolani, M. Salazar, A. H. Romero, and A. Rubio, Characterization of TiO2 atomic crystals for nanocomposite materials oriented to optoelectronics, Optical and Quantum Electronics 44 291-296 (2012)
  19. G. Avendaño-Franco, B. Piraux, M. Grüning, and X. Gonze, Time-dependent density functional theory study of charge transfer in collisions, Theoretical Chemistry Accounts 131 1289 (2012)
  20. Md. M. Rahman and R. B. Ahmad, Ab-initio Calculation of the Ground State of a Truncated Single-Walled Carbon Nanotube, Journal of Applied Sciences Research 8 2575-2580 (2012)
  21. P. García-Risueño and P.E. Ibáñez, A review of High Performance Computing foundations for scientists, Int. J. Mod. Phys. C 23 1230001 (2012)


  1. X. Andrade and A. Aspuru-Guzik, Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential, Physical Review Letters 107 183002 (2011)
  2. K. Shibata, K. Seki, P. J. J. Luukko, E. Räsänen K. M. Cha, I. Horiuchi, and K. Hirakawa, Electronic structures in single self-assembled InAs quantum dashes detected by nanogap metal electrodes, Appl. Phys. Lett. 99 182104 (2011)
  3. J. Ojajärvi, E. Räsänen, S. Sadewasser, S. Lehmann, Ph. Wagner, and M. Ch. Lux-Steiner, Tetrahedral Chalcopyrite Quantum Dots for Solar-cell Applications, Appl. Phys. Lett. 99 111907 (2011)
  4. Osman Bariş Malcıoğlu, Arrigo Calzolari, Ralph Gebauer, Daniele Varsano, and Stefano Baroni, Dielectric and Thermal Effects on the Optical Properties of Natural Dyes: A Case Study on Solvated Cyanin, J. Am. Chem. Soc. 133 15425 (2011)
  5. Roberto Olivares-Amaya, Michael Stopa, Xavier Andrade, Mark A. Watson, and Alán Aspuru-Guzik, Anion Stabilization in Electrostatic Environments, Journal of Physical Chemistry Letters 2 682-688 (2011)
  6. F. Wang, X.C. Xu, X.H. Hong, J. Wang and B.C. Goua, A theoretical model for electron transfer in ion–atom collisions: Calculations for the collision of a proton with an argon atom, Physics Letters A 375 3290-3295 (2011)
  7. M. Afshar, S. Sadewasser, J. Albert, S. Lehmann, D. Abou-Ras, D. Fuertes Marrón, A. A. Rockett, E. Räsänen and M. Ch. Lux-Steiner, Chalcopyrite Semiconductors for Quantum Well Solar Cells, Advanced Energy Materials 1 1109 (2011)
  8. Hans-Christian Weissker, Ning Ning, Friedhelm Bechstedt, and Holger Vach, Luminescence and absorption in germanium and silicon nanocrystals: The influence of compression, surface reconstruction, optical excitation, and spin-orbit splitting, Phys. Rev. B 83 125413 (2011)
  9. MB. S. Kirketerp, K. Kilsa, L.A. Espinosa Leal, D. Varsano, A. Rubio, M. B. Nielsen, S. B. Nielsen, On the Intrinsic Optical Absorptions of Tetrathiafulvalene Radical Cations and Isomers, Chem. Comm. 47 6900 (2011)
  10. J. A. Bradley, A. Sakko, G. T. Seidler, A. Rubio, M. Hakala, K. Hämäläinen, G. Cooper, A. P. Hitchcock, K. Schlimmer, and K. P. Nagle, Reexamining the Lyman-Birge-Hopfield band of N2, Phys. Rev. A 84 022510 (2011)
  11. G. P. Zhang, David A. Strubbe, Steven G. Louie, and Thomas F. George, First-principles prediction of optical second-order harmonic generation in the endohedral N@C60 compound, Phys. Rev. A 84 023837 (2011)
  12. J. Thingna, R. Prasad, and S. Auluck, Photo-absorption spectra of small hydrogenated silicon clusters using time-dependent density functional theory, Journal of Physics and Chemistry of Solids 72 1096-1100 (2011)
  13. A. Bonaca and G. Bilalbegovic, Electronic absorption spectra of hydrogenated protonated naphthalene and proflavine, Monthly Notices of the Royal Astronomical Society (MNRAS) 416 1509–1513 (2011)
  14. S. Raghunathan and M. Nest, Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching, Journal of Chemical Theory and Computation 7 2492-2497 (2011)
  15. N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, Density functional theory beyond the linear regime: Validating an adiabatic local density approximation, Physical Review A 8 032503 (2011)
  16. M.J.T.Oliveira, S. Botti, and M.A.L. Marques, Modeling van der Waals interactions between proteins and inorganic surfaces from time-dependent density functional theory calculations, Phys. Chem. Chem. Phys. 13 15055-15061 (2011)


  1. A. Sakko, A. Rubio, M. Hakala, and K. Hämäläinen, Time-dependent density functional approach for the calculation of inelastic x-ray scattering spectra of molecules, J. Chem. Phys. 133 174111 (2010)
  2. Y. Suzuki, and K. Yamashita, Real-time electron dynamics simulation of the adsorption of an oxygen molecule on Pt and Au clusters, Chemical Physics Letters 486 48 (2010)
  3. M. J. T. Oliveira, E. Räsänen, S. Pittalis, and M. A. L. Marques, Toward an All-Around Semilocal Potential for Electronic Exchange, Journal of Chemical Theory and Computation 6 3664 (2010)
  4. S. Pittalis and E. Räsänen, Exchange-correlation potential with a proper long-range behavior for harmonically confined electron droplets, Phys. Rev. B 82 195124 (2010)
  5. A. Putaja and E. Räsänen, Ultrafast sequential charge transfer in a double quantum dot, Phys. Rev. B 82 165336 (2010)
  6. S. Pittalis and E. Räsänen, Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures, Phys. Rev. B 82 165123 (2010)
  7. M. C. Rogge, E. Räsänen, and R. J. Haug, Interaction-Induced Spin Polarization in Quantum Dots, Phys. Rev. Lett. 105 046802 (2010)
  8. S. Sakiroglu and E. Räsänen, Colle-Salvetti-type local density functional for the exchange-correlation energy in two dimensions, Phys. Rev. A 82 012505 (2010)
  9. V. Kotimäki and E. Räsänen, Aharonov-Bohm effect in many-electron quantum rings, Phys. Rev. B 81 245316 (2010)
  10. E. Räsänen, S. Pittalis, and C. R. Proetto, Parameter-free density functional for the correlation energy in two dimensions, Phys. Rev. B 81 195103 (2010)
  11. S. Pittalis, E. Räsänen, and C. R. Proetto, Becke-Johnson-type exchange potential for two-dimensional systems, Phys. Rev. B 81 115108 (2010)
  12. E. Räsänen, S. Pittalis, J. G. Vilhena, and M. Marques, Semi-local density functional for the exchange-correlation energy of electrons in two dimensions, Int. J. Quantum Chem. 110 2308 (2010)
  13. E. Räsänen, S. Pittalis, and C. R. Proetto, Universal correction for the Becke–Johnson exchange potential, J. Chem. Phys. 132 044112 (2010)
  14. E. Räsänen, S. Pittalis, C. R. Proetto, and K. Capelle, On the lower bound on the exchange-correlation energy in two dimensions, Physica E 42 1236 (2010)
  15. E. Räsänen and S. Pittalis, Exchange and correlation energy functionals for two-dimensional open-shell systems, Physica E 42 1232 (2010)
  16. A. Bonaca and G. Bilalbegović, Optical spectrum of proflavine and its ions, Chem. Phys. Lett. 493 33 (2010)
  17. F. D. Vila, D. A. Strubbe, Y. Takimoto, X. Andrade, A. Rubio, S. G. Louie, and J. J. Rehr, Basis set effects on the hyperpolarizability of CHCl3: Gaussian-type orbitals, numerical basis sets and real-space grids, J. Chem. Phys. 133 034111 (2010)


  1. H. Appel and M. Di Ventra, Stochastic quantum molecular dynamics, Phys. Rev. B 80 212303 (2009)
  2. A. Castro, M. A. L. Marques, D. Varsano, F. Sottile, and A. Rubio, The challenge of predicting optical properties of biomolecules: What can we learn from time-dependent density-functional theory?, Compte Rendus Physique 10 469-490 (2009)
  3. E. Räsänen, S. Pittalis, K. Capelle, and C. R. Proetto, Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions, Phys. Rev. Lett. 102 206406 (2009)
  4. S. Pittalis and E. Räsänen, Orbital-free energy functional for electrons in two dimensions, Phys. Rev. B 80 165112 (2009)
  5. A. Castro, E. Räsänen, A. Rubio, and E. K. U. Gross, Femtosecond laser pulse shaping for enhanced ionization, EPL 87 53001 (2009)
  6. S. Pittalis, E. Räsänen, and E. K. U. Gross, Gaussian approximations for the exchange-energy functional of current-carrying states: Applications to two-dimensional systems, Phys. Rev. A 80 032515 (2009)
  7. A. Calzolari, D. Varsano, A. Ruini, A. Catellani, R. Tel-Vered, H. B. Yildiz, O. Ovits and I. Willner, Optoelectronic Properties of Natural Cyanin Dyes, J. Phys. Chem. A 113 8801 (2009)
  8. L. M. Nielsen, A. I. S. Holm, D. Varsano, U. Kadhane, S. V. Hoffmann, R. Di Felice, A. Rubio and S. B. Nielsen, Fingerprints of Bonding Motifs in DNA Duplexes of Adenine and Thymine Revealed from Circular Dichroism: Synchrotron Radiation Experiments and TDDFT Calculations, J. Phys. Chem. B 113 9614 (2009)
  9. Alberto Castro, Esa Räsänen, and Carlo Rozzi, Exact Coulomb cutoff technique for supercell calculations in two dimensions, Phys. Rev. B 80 033102 (2009)
  10. N. Spallanzani, C. A. Rozzi, D. Varsano, T. Baruah, M. R. Pederson,F. Manghi, and A. Rubio, Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study, J. Phys. Chem. B 113 5345 (2009)
  11. D.Varsano, L.A. Espinosa-Leal, X. Andrade, M. A. L. Marques, R. di Felice and A. Rubio, Towards a gauge invariant method for molecular chiroptical properties in TDDFT, Phys. Chem. Chem. Phys. 11 4481 (2009)
  12. Silvana Botti, Alberto Castro, Nektarios N. Lathiotakis, Xavier Andrade and Miguel A. L. Marques, Optical and magnetic properties of boron fullerenes, Phys. Chem. Chem. Phys. 11 4523-4527 (2009)
  13. Alberto Castro and E. K. U. Gross, Acceleration of quantum optimal control theory algorithms with mixing strategies, Phys. Rev. E 79 056704 (2009)
  14. C. Cardoso, P. E. Abreu and F. Nogueira, Structure Dependence of Hyperpolarizability in Octopolar Molecules, Journal of Chemical Theory and Computation 5 850-858 (2009)
  15. David G. Tempel, Todd J. Martinez, and Neepa T. Maitra, Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model, Journal of Chemical Theory and Computation 5 770-780 (2009)
  16. J.I. Martinez, and E.M. Fernandez, First-principles theoretical spectroscopy with time-dependent density functional theory, The European Physical Journal D 52 199-202 (2009)
  17. Xavier Andrade, Alberto Castro, David Zueco, J. L. Alonso, Pablo Echenique, Fernando Falceto and Angel Rubio, Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics, Journal of Chemical Theory and Computation 5 728-742 (2009)
  18. E. Räsänen, S. Pittalis, C. R. Proetto, and E. K. U. Gross, Electronic exchange in quantum rings: Beyond the local-density approximation, Phys. Rev. B 79 121305(R) (2009)
  19. S. Pittalis, E. Räsänen, C. R. Proetto, and E. K. U. Gross, Correlation energy of finite two-dimensional systems: Toward nonempirical and universal modeling, Phys. Rev. B 79 085316 (2009)
  20. S. Pittalis, E. Räsänen, J. G. Vilhena, and M. A. L. Marques, Density gradients for the exchange energy of electrons in two dimensions, Phys. Rev. A 79 012503 (2009)
  21. M.J.T. Oliveira, F. Nogueira, M.A.L. Marques, and A. Rubio, Photoabsorption spectra of small cationic xenon clusters from time-dependent density functional theory, J. Chem. Phys. 131 214302 (2009)


  1. Jun Yan and Shiwu Gao, Plasmon resonances in linear atomic chains: Free-electron behavior and anisotropic screening of d electrons, Phys. Rev. B 78 235413 (2008)
  2. S. Pittalis, E. Räsänen, and M. A. L. Marques, Local correlation functional for electrons in two dimensions, Phys. Rev. B 78 195322 (2008)
  3. G. Malloci, G. Mula, C. Cecchi-Pestellini, and C. Joblin, Dehydrogenated polycyclic aromatic hydrocarbons and UV bump, Astronomy & Astrophysics 489 1183-1187 (2008)
  4. J. L. Alonso, X. Andrade, P. Echenique, F. Falceto, D. Prada-Gracia, and A. Rubio, Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory, Phys. Rev. Lett. 101 096403 (2008)
  5. J. Gavnholt, T. Olsen, M. Engelund, and J. Schiøtz, Delta self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces, Phys. Rev. B 78 075441 (2008)
  6. G. Bilalbegović, Carbonyl sulphide under strong laser field: Time-dependent density functional theory, Eur. Phys. J. D 49 43-49 (2008)
  7. Alberto Castro, Miguel A. L. Marques, Aldo H. Romero, Micael J. T. Oliveira, and Angel Rubio, The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures, J. Chem. Phys. 129 144110 (2008)
  8. C. Cardoso, P.S. Pereira Silva, M. Ramos Silva, A. Matos Beja, J.A. Paixao, F. Nogueira and A.J.F.N. Sobral, Experimental and ab-initio studies of the spectroscopic properties of N,N′,N″-triphenylguanidine and N,N′,N″-triphenylguanidinium chloride, Journal of Molecular Structure 878 169 (2008)
  9. J. I. Martinez and J. A. Alonso, Electronic and atomic structure of the AlnHn+2 clusters, J. Chem. Phys. 129 074306 (2008)
  10. A. Wasserman, N. T. Maitra, and E. J. Heller, Investigating interaction-induced chaos using time-dependent density-functional theory, Phys. Rev. A 77 042503 (2008)
  11. J.-O. Joswig, L. O. Tunturivuori, and R. M. Nieminen, Photoabsorption in sodium clusters on the basis of time-dependent density-functional theory, J. Chem. Phys. 128 014707 (2008)
  12. Silvana Botti, Alberto Castro, Xavier Andrade, Angel Rubio, and Miguel A. L. Marques, Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces, Phys. Rev. B 78 035333 (2008)
  13. Micael J. T. Oliveira, Alberto Castro, Miguel A. L. Marques, and Angel Rubio, On the Use of Neumann’s Principle for the Calculation of the Polarizability Tensor of Nanostructures, J. Nanoscience and Nanotechnology 8 3392 (2008)
  14. J. I Martinez, J. A. Alonso and A. Castro, Density functional study of the structural and electronic properties of aluminium-lithium clusters, J. Comp. Meth. Sci. Engineering 7 355 (2008)
  15. E. Räsänen, A. Castro and E. K. U. Gross, Electron localization function for two-dimensional systems, Phys. Rev. B 77 115108 (2008)
  16. E. Räsänen, A. Castro, J. Werschnik, A. Rubio and E. K. U. Gross, Optimal laser control of double quantum dots, Phys. Rev. B 77 085324 (2008)
  17. E. Räsänen, A. Castro, J. Werschnik, A. Rubio and E. K. U. Gross, Coherent quantum switch driven by optimized laser pulses, Physica E 40 1593 (2008)
  18. T. Hoefler, F. Lorenzen, A. Lumsdaine, Sparse Non-Blocking Collectives in Quantum Mechanical Calculations, To be presented at the EuroPVM/MPI Users Group Meeting (2008)


  1. Jun Yan, Zhe Yuan, and Shiwu Gao, End and Central Plasmon Resonances in Linear Atomic Chains, Phys. Rev. Lett. 98 216602 (2007)
  2. E. Räsänen, A. Castro, J. Werschnik, A. Rubio, and E. K. U. Gross, Optimal Control of Quantum Rings by Terahertz Laser Pulses, Phys. Rev. Lett. 98 157404 -4 (2007)
  3. Miguel A. L. Marques, Alberto Castro, and Silvana Botti, Efficient calculation of van der Waals dispersion coefficients with time-dependent density functional theory in real time: Application to polycyclic aromatic hydrocarbons, J. Chem. Phys. 127 014107 (2007)
  4. Xavier Andrade, Silvana Botti, Miguel Marques and Angel Rubio, Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities,, J. Chem. Phys 126 184106 (2007)
  5. Laura Koponen, Lasse Tunturivuori, Martti J. Puska, and Risto M. Nieminen, Photoabsorption spectra of boron nitride fullerenelike structures, J. Chem. Phys. 126 214306 (2007)
  6. S. Pittalis, E. Rasanen, N. Helbig, and E. K. U. Gross, Exchange-energy functionals for finite two-dimensional systems, Phys. Rev. B 76 235314 (2007)
  7. S. Botti and M.A.L. Marques, Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations, Phys. Rev. B 75 035311 (2007)
  8. D. Varsano, A. Garbesi and R. Di Felice, Ab initio optical absorption spectra of size-expanded xDNA base assemblies, J. Phys. Chem. B 111 14012 (2007)
  9. Carlo Camilloni, Davide Provasi, Guido Tiana, and Ricardo A. Broglia, Optical Absorption of a Green Fluorescent Protein variant: Environment Effects in a Density Functional Study, J. Phys. Chem. B 111 10807 -10812 (2007)
  10. J.I. Martinez, M. Isla and J. A. Alonso, Theoretical study of molecular hydrogen clusters. Growth models and magic numbers, Eur. Phys. J. D 43 61-64 (2007)
  11. F. Lorenzen, Massively-parallel eigensolver for the Octopus code, In: Supercomputing in Europe – Report 2007 (2007)


  1. Lei Cui, J. Zhao, Y. J. Hu, Y. Y. Teng, X. H. Zeng, and B. Gu, Effect of different laser polarization direction on high order harmonic generation of N2 and H2, Appl. Phys. Lett. 89 211103 (2006)
  2. J. I. Martinez, A. Castro, A. Rubio and J. A. Alonso,, Optical absorption spectra of Isomers: One example of first-principles theoretical spectrocopy with time-dependent density-functional theory, J. Comp. Theor. Nanoscience 3, 761, (2006)
  3. octopus: a tool for the application of time-dependent density functional theory, Scientific Highlight of the Month, PsiK Newsletter (Issue 73, February 2006) PsiK
  4. A. Castro, H. Appel, Micael Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, and A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Phys. Stat. Sol. B 243 2465-2488 (2006)
  5. D. Varsano, R. Di Felice, M.A.L. Marques and A. Rubio, A TDDFT study of the excited states of DNA bases and their assemblies, Journal of Physical Chemistry B 110 7129 -7138 (2006)
  6. C.A. Rozzi, D. Varsano, A. Marini, E. K. U. Gross and A. Rubio, An exact Coulomb cutoff technique for supercell calculations, Physical Review B 73 205119 (2006)


  1. Eugene S. Kadantsev and M. J. Stott, Calculation of vibrational frequencies within the real space pseudopotential approach, Phys. Rev. B 71 045104 (2005)
  2. Optical Absorption of the Blue Fluorescent Protein: a First Principles Study. X. Lopez, M.A.L. Marques, A. Castro, and A. Rubio, J. Am. Chem. Soc. 127, 12329-12337 (2005). DOI
  3. Time-dependent electron localization function. T. Burnus, M.A.L. Marques, and E.K.U. Gross, Phys. Rev. A 71, 10501(R) (2005) APS
  4. The planar-to-tubular structural transition in boron clusters from optical absorption. M.A.L. Marques and Silvana Botti, J. Chem. Phys. 123, 014310 (2005). AIP
  5. Determination of the lowest-energy structure of Ag8 from first-principles calculations. M. Pereiro and D. Baldomir, Phys. Rev. A 72, 045201 (2005). APS
  6. Fragmentation and Coulomb explosion of deuterium clusters by the interaction with intense laser pulses. M. Isla, J.A. Alonso, Phys. Rev. A 72, 023201 (2005). APS
  7. Theoretical electron affinities of PAHs and electronic absorption spectra of their mono-anions. Malloci G, Mulas G, Cappellini G, et al., Astronomy & Astrophysics 432, 585-594 (2005).


  1. Calculation of the optical spectrum of the Ti8C12 and V8C12 Met-Cars. Martinez JI, Castro A, Rubio A, et al., Chem. Phys. Lett. 398, 292-296 (2004).
  2. A. Castro, M.A.L. Marques, and A. Rubio, Propagators for the time-dependent Kohn-Sham equations, J. Chem. Phys 121 3425-3433 (2004)
  3. Optical properties of nanostructures from time-dependent density functional theory. Alberto Castro, M.A.L. Marques, Julio A. Alonso, Angel Rubio, J. Comp. Theoret. Nanoscience 1, 231-255 (2004). ASPBS
  4. Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation. Alberto Castro, M.A.L. Marques, Julio A. Alonso, George F. Bertsch, and Angel Rubio, Eur. Phys. J. D 28, 211-218 (2004). EDPS
  5. Quasiparticle effects and optical absorption in small fullerenelike GaP clusters. G. Malloci, G. Cappellini, G. Mulas, et al. Phys. Rev. B 70, 205429 (2004).
  6. Electronic absorption spectra of PAHs up to vacuum UV - Towards a detailed model of interstellar PAH photophysics, G. Malloci, G. Mulas, C. Joblin, Astronomy & Astrophysics 426, 105-117 (2004).
  7. Time and energy-resolved two photon photoemission of the Cu(100) and Cu(111) metal surfaces, D. Varsano, M.A.L. Marques, A. Rubio, Comput. Mat. Science 30, 110-115 (2004).
  8. Laser-induced control of (multichannel) intracluster reactions - The slowest is always the easiest to take, A.G. Urena, K. Gasmi, S. Skowronek, et al. European Phys. J. D 28, 193-198 (2004).


  1. Time-dependent density-functional approach for biological chromophores: the case of the green fluorescent protein, M.A.L. Marques, Xabier López, Daniele Varsano, Alberto Castro, and Angel Rubio, Phys. Rev. Lett. 90, 258101 (2003). APS
  2. octopus: a first-principles tool for excited electron-ion dynamics. M.A.L. Marques, Alberto Castro, George F. Bertsch, Angel Rubio, Comput. Phys. Commun. 151, 60-78 (2003). Sciencedirect


  1. Can optical spectroscopy directly elucidate the ground state of C20?, Alberto Castro, M.A.L. Marques, Julio A. Alonso, George F. Bertsch, K. Yabana, and Angel Rubio, J. Chem. Phys. 116, 1930-1933 (2002). AIP


  1. Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in time-dependent density functional theory, M.A.L. Marques, Alberto Castro, and Angel Rubio, J. Chem. Phys. 115, 3006-3014 (2001) AIP

With the old code

  1. Optical response of small carbon clusters, K. Yabana and G.F. Bertsch, Z. Phys. D (Atom. Mol. Cl.) 42, 219-225 (1997).
  2. Optical response of small silver clusters, K. Yabana, and G.F. Bertsch, Phys. Rev. A 60, 3809-3814 (1999). AIP
  3. Application of the time-dependent local density approximation to optical activity, K. Yabana and G.F. Bertsch, Phys. Rev. A 60, 1271-1279 (1999). AIP
  4. Oscillator strengths with pseudopotentials, K. Yabana and G.F. Bertsch, Phys. Rev. A 58, 2604-2607 (1999). APS
  5. Real-space computation of dynamic hyperpolarizabilities, J.I. Iwata., K. Yabana, and G.F. Bertsch, J. Chem. Phys. 115, 8773-8783 (2001). AIP
  6. Electron-vibration coupling in time-dependent density-functional theory: Application to benzene, G.F. Bertsch, A. Schnell, and K. Yabana, J. Chem. Phys. 115, 4051-4054 (2001). AIP
  7. Comparison of direct and Fourier space techniques in time-dependent density functional theory, G.F. Bertsch, A. Rubio, and K. Yabana, physics/0003090. arXiv