Selected publications

X. Andrade and A. Aspuru-Guzik, J. Chem. Theo. Comput. 109 13928-13933 (2013) X. Andrade, J. N. Sanders and A. Aspuru-Guzik, Proc. Nat. Acad. Sci., 109 13928 (2012) X. Andrade et al, J. Phys.: Cond. Matter, 24 233202 (2012) X. Andrade and A. Aspuru-Guzik, Phys. Rev. Lett., 107 183002 (2011) X. Andrade, S. Botti, M. A. L. Marques, and A. Rubio, J. Chem. Phys., 126 184106 (2007)

Summary

  • Peer-reviewed articles: 21
  • Book chapters: 2
  • Number of citations: 954
  • h-index: 14

See my Google Scholar, ResearcherID or Scopus profiles for details.

Journal articles

  1. X. Andrade D. Strubbe, U. De Giovannini, A. H. Larsen, M. J. T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M. Verstreate, L. Stella, F. Nogueira, A. Aspuru-Guzik, A. Castro, M. A. L. Marques, and A. Rubio, Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods, Physical Chemistry Chemical Physics, doi:10.1039/C5CP00351B (2015).
  2. J. N. Sanders, X. Andrade, and A. Aspuru-Guzik, Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations, ACS Central Science, 124–32 (2015)
  3. J. Jornet-Somoza, J. Alberdi-Rodriguez, B. F. Milne, X. Andrade, M. A. L. Marques, F. Nogueira, M. Oliveira, J. J. P. Stewart, and A. Rubio, Insights into colour-tuning of chlorophyll optical response in green plants, Physical Chemistry Chemical Physics, 17 26599–26606 (2015).
  4. P. García-Risueño, J. Alberdi-Rodriguez, M. J. T. Oliveira, X. Andrade, M. Pippig , J. Muguerza, A. Arruabarrena, and A. Rubio, A survey of the parallel performance and accuracy of Poisson solvers for electronic structure calculations, Journal of Computational Chemistry, 35 427–444 (2014). arXiv:1211.2092
  5. X. Andrade and A. Aspuru-Guzik, Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods, Journal of Chemical Theory and Computation, 9 4360–4373 (2013).
  6. X. Andrade, J. N. Sanders, and A. Aspuru-Guzik. Application of compressed sensing to the simulation of atomic systems. Proceedings of the National Academy of Sciences 109 13928–13933 (2012). [Pdf file]
  7. 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, Time-dependent density-functional theory in massively parallel computer architectures: the octopus project, Journal of Physics: Condensed Matter, 24 233202 (2012).
  8. J. N. Sanders, S. Mostame, S. K. Saikin, X. Andrade, J. R. Widom, A. H. Marcus, A. Aspuru-Guzik. Compressed sensing for multidimensional spectroscopy experiments Journal of Physical Chemistry Letters, 3 2697–2702 (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 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).
  11. R. Olivares-Amaya, M. Stopa, X. Andrade, M. A. Watson, and A. Aspuru-Guzik, Anion Stabilization in Electrostatic Environments, Journal of Physical Chemistry Letters, 2 682-688 (2011).
  12. 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, Journal of Chemical Physics, 133 034111 (2010).
  13. S. Botti, A. Castro, N. N. Lathiotakis, X. Andrade and M. A. L. Marques, Optical and magnetic properties of boron fullerenes, Physical Chemistry Chemical Physics, 11 4523–4527 (2009).
  14. 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 Physical Chemistry Chemical Physics, 11 4481–4489 (2009).
  15. X. Andrade, A. Castro, D. Zueco, J. L. Alonso, P. Echenique, F. Falceto and A. Rubio, Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics, Journal of Chemical Theory and Computation, 5 728–742 (2009).
  16. 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, Physical Review Letters, 101 096403 (2008).
  17. S. Botti, A. Castro, X. Andrade, A. Rubio, and M. A. L. Marques, Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of asymptotic van der Waals forces, Physical Review B, 78 035333 (2008).
  18. J. Rogan, G. García, M. Ramírez, V. Muñoz, J. A. Valdivia, X. Andrade, R. Ramírez, M. Kiwi, The structure and properties of small Pd clusters, Nanotechnology, 21 205701 (2008).
  19. X. Andrade, S. Botti, M. A. L. Marques, and A. Rubio, Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities, Journal of Chemical Physics, 126 184106 (2007).
  20. A, Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Physica Status Solidi (b), 243 2465–2488 (2006).
  21. F. Aguilera-Granja, A. Vega, J. Rogan, X. Andrade and G. García, 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 metallic behavior, Physical Review B, 74 224405 (2006).

Book chapters

  1. X. Andrade and A. Aspuru-Guzik, Application of graphics processing units to accelerate real-space density functional theory and time-dependent density functional theory calculations in Electronic Structure Calculations on GPUs, in press.
  2. 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.

Other publications

  1. 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, Psi-K newsletter (highlight), 110 60-79 (2012).
  2. J. Alberdi-Rodriguez, X. Andrade, A. Arruabarrena, J. Muguerza, A. Rubio, Improving Octopus Towards the new Generation of HPC Systems, Jülich Blue Gene/P Extreme Scaling Workshop 2011 Jülich Supercomputing centre p. 1-33 (2011).
  3. A, Castro, H. Appel, M. Oliveira, C. A. Rozzi, X. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, A. Rubio, octopus: a tool for the application of time-dependent density functional theory, Psi-K newsletter (highlight), 73 145-173 (2006).

Theses

  1. PhD thesis: Linear and non-linear response phenomena of molecular systems within time-dependent density functional theory, PhD in Physics with highest honors (Sobresaliente Cum Laude), directed by Prof. Angel Rubio and Dr. Silvana Botti, University of the Basque Country, San Sebastián, Spain (2010).
  2. Master’s thesis: Modified Ehrenfest formalism: A new approach for large scale ab-initio molecular dynamics, directed by Prof. Angel Rubio, Diploma de Estudios Avanzados, University of the Basque Country, San Sebastián, Spain (2008).
  3. Master’s thesis: Cálculo de estructura electrónica por un método multinivel, directed by Prof. José Rogan and Prof. Aldo Romero, Magister en Fisica, Universidad de Chile, Santiago, Chile (2004).