Articles

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Contents 1 2009 2 2008 3 2007 4 2006 5 2005 6 2004 7 2003 8 2002 9 2001 10 With the old code

2009

• 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) doi

• 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) doi

• S. Pittalis and E. Räsänen, Orbital-free energy functional for electrons in two dimensions, Phys. Rev. B 80 165112 (2009) doi

• A. Castro, E. Räsänen, A. Rubio, and E. K. U. Gross, Femtosecond laser pulse shaping for enhanced ionization, EPL 87 53001 (2009) doi

• 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) doi

• 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) doi

• 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) doi

• Alberto Castro, Esa Räsänen, and Carlo Rozzi, Exact Coulomb cutoff technique for supercell calculations in two dimensions, Phys. Rev. B 80 033102 (2009) doi

• 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) doi

• 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) doi

• 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) doi

• Alberto Castro and E. K. U. Gross, Acceleration of quantum optimal control theory algorithms with mixing strategies, Phys. Rev. E 79 056704 (2009) doi

• 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) doi

• 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) doi

• 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) doi

• 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) doi

• 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) aps

• 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) aps

• 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) aps

2008

• S. Pittalis, E. Räsänen, and M. A. L. Marques, Local correlation functional for electrons in two dimensions, Phys. Rev. B 78 195322 (2008) aps

• G. Malloci, G. Mula, C. Cecchi-Pestellini, and C. Joblin, Dehydrogenated polycyclic aromatic hydrocarbons and UV bump, Astronomy & Astrophysics 489 1183-1187 (2008) doi

• 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) aps

• 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) aps

• G. Bilalbegović, Carbonyl sulphide under strong laser field: Time-dependent density functional theory, Eur. Phys. J. D 49 43-49 (2008) SpringerLink

• 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) aip

• 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) DOI

• J. I. Martinez and J. A. Alonso, Electronic and atomic structure of the AlnHn+2 clusters, J. Chem. Phys. 129 074306 (2008) aip

• 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) aps

• 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) aip

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

• 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) aps

• 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) DOI

• 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

• 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) arXiv

• 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) aip

• 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

• 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

• 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

• 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

• 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

• 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

• 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

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

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 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

• 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).

• 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).

• 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