Articles

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Contents 1 2008 2 2007 3 2006 4 2005 5 2004 6 2003 7 2002 8 2001 9 With the old code

2008

• 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) aps

• 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) jnn

• 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) ios

• E. Rasanen, A. Castro and E. K. U. Gross, Electron localization function for two-dimensional systems, Phys. Rev. B 77 115108 (2008) aps

• E. Rasanen, A. Castro, J. Werschnik, A. Rubio and E. K. U. Gross, Optimal laser control of double quantum dots, Phys. Rev. B 77 085324 (2008) aps

• E. Rasanen, A. Castro, J. Werschnik, A. Rubio and E. K. U. Gross, Coherent quantum switch driven by optimized laser pulses, Physica E 40 1593 (2008) DOI

• F. Lorenzen, Massively-parallel eigensolver for the Octopus code, In: Supercomputing in Europe – Report 2007 (To appear) Preview

• 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) [ ]

2007

• 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) ACS

• 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, Journal of Chemical Physics 127 014107 (2007) aip

• 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) aps

• Laura Koponen, Lasse Tunturivuori, Martti J. Puska, and Risto M. Nieminen, Photoabsorption spectra of boron nitride fullerenelike structures, J. Chem. Phys. 126 214306 (2007) aip

• 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) acs

• 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) AIP

• E. Räsänen, A. Castro, J. Werschnik, A. Rubio, and E. K. U. Gross, Optimal Control of Quantum Rings by Terahertz Laser Pulses, Physical Review Letters 98 157404 -4 (2007) arXiv

• S. Botti and M.A.L. Marques, Identification of CdSe fullerene-like nanoparticles from optical spectroscopy calculations, Phys. Rev. B 75 035311 (2007) hdl.handle.net

• 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) EDPSCIENCES

2006

• 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) aip

• J. I. Martinez, A. Castro, A. Rubio and J. A. Alonso,, Optical absorption spectra of V Isomers: One example of first-principles theoretical spectrocopy with time-dependent density-functional theory, J. Comp. Theor. Nanoscience 3, 761, (2006) ingentaconnect

• octopus: a tool for the application of time-dependent density functional theory, Scientific Highlight of the Month, PsiK Newsletter (Issue 73, February 2006) PsiK

• 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) PSSB

• 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) DOI

• 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 -13 (2006) arXiv

2005

• 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

• Time-dependent electron localization function. T. Burnus, M.A.L. Marques, and E.K.U. Gross, Phys. Rev. A (Rap. Comm.) 71, 10501 (2005) APS

• 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

• Determination of the lowest-energy structure of Ag8 from first-principles calculations. M. Pereiro and D. Baldomir, Phys. Rev. A 72, 045201 (2005). APS

• 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

• 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).

2004

• A. Castro, M.A.L. Marques, and A. Rubio, Propagators for the time-dependent Kohn-Sham equations, J. Chem. Phys 121 3425-3433 (2004) AIP

• 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

• 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

• Quasiparticle effects and optical absorption in small fullerenelike GaP clusters. G. Malloci, G. Cappellini, G. Mulas, et al. Phys. Rev. B 70, 205429 (2004).

• Calculation of the optical spectrum of the Ti_CC₁₂ and V₈C₁₂ Met-Cars. Martinez JI, Castro A, Rubio A, et al., Chem. Phys. Lett. 398, 292-296 (2004).

• 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).

• 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).

• 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).

2003

• 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

• 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

2002

• 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

2001

• 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

• Optical response of small carbon clusters, K. Yabana and G.F. Bertsch, Z. Phys. D (Atom. Mol. Cl.) 42, 219-225 (1997).

• Optical response of small silver clusters, K. Yabana, and G.F. Bertsch, Phys. Rev. A 60, 3809-3814 (1999). AIP

• 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

• Oscillator strengths with pseudopotentials, K. Yabana and G.F. Bertsch, Phys. Rev. A 58, 2604-2607 (1999). APS

• Real-space computation of dynamic hyperpolarizabilities, J.I. Iwata., K. Yabana, and G.F. Bertsch, J. Chem. Phys. 115, 8773-8783 (2001). AIP

• 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

• Comparison of direct and Fourier space techniques in time-dependent density functional theory, G.F. Bertsch, A. Rubio, and K. Yabana, physics/0003090. arXiv