Publications


  1. N. Di Palo, L. Adamska, S. Bonetti, G. Inzani, M. Talarico, M.A. Velasco, G.L. Dolso, R. Borrego-Varillas, M. Nisoli, S. Pittalis, C.A. Rozzi, and M. Lucchini "Role of crystal orientation in attosecond photoinjection dynamics of germanium" submitted (2024)


  2. J. K. Desmarais, J. Maul, B. Civalleri, A. Erba, G. Vignale, S. Pittalis "Meta-generalized-gradient exchange-correlation functionals  for spin-orbit coupled electrons"  arXiv:2401.07581 (2024)


  3. T. Gould and S. Pittalis "Local density approximation for excited states " arXiv:2306.04023 (2024)


  4. J. K. Desmarais, G. Ambrogio, G. Vignale, A. Erba, S. Pittalis "Generalized Kohn-Sham Approach for the Electronic Band Structure of Spin-Orbit Coupled Materials" Phys. Rev. Materials 8, 013802 (2024)


  5. G. Inzani, L. Adamska, A. Eskandari-asl, N. Di Palo, G.L. Dolso, B. Moio, L. Jacopo D'Onofrio, A. Lamperti, A. Molle, R. Borrego-Varillas, M. Nisoli, S. Pittalis, C.A. Rozzi, A. Avella, M. Lucchini "Field-driven attosecond photoinjection dynamics in semiconductors" Nat. Photon. https://doi.org/10.1038/s41566-023-01274-1 (2023) [ Accessible at https://rdcu.be/dkjQ4 ]


  6. T. Gould, D. P. Kooi, P. Gori-Giorgi, S. Pittalis ''Electronic excited states in extreme limits via ensemble density functionals''
    Phys. Rev. Lett. 130, 106401 (2023) [ Editors' suggestion + Physics Magazine + Nature Italy ]


  7. G. Inzani, A. Eskandari-asl, L. Adamska, B. Moio, G.L. Dolso, N. Di Palo, L. Jacopo D'Onofrio, A. Lamperti, A. Molle, C.A. Rozzi, R. Borrego-Varillas, M. Nisoli, S. Pittalis, A. Avella, M. Lucchini  "Photoinduced charge carrier dynamics in germanium" IL NUOVO CIMENTO 46, C 110 (2023)


  8. C.L. Benavides-Riveros, L. Chen, C. Schilling, S. Mantilla, S. Pittalis "Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach" Phys. Rev. Lett. 129, 066401 (2022) [ Editors' suggestion ]


  9. C. Schilling and S. Pittalis, "Ensemble reduced density matrix functional theory for excited states and hierarchical generalization of Pauli’s exclusion principle" Phys. Rev. Lett. 127, 023001 (2021)


  10. A. Guandalini, A. Ruini, E. Räsänen, C.A. Rozzi, S. Pittalis "Density-functional approach to the band gaps of finite and periodic two-dimensional systems" Phys. Rev. B 104, 085110 (2021)


  11. A. Guandalini, C. Cocchi, S. Pittalis, A. Ruini, and C.A. Rozzi "Nonlinear Light Absorption in Many-Electron Systems Excited by an Instantaneous Electric Field: A Non-Perturbative Approach" Phys. Chem. Chem. Phys. 23, 10069 (2021)


  12. T. Gould, L. Kronik, and S. Pittalis "Double Excitations from Ensemble Density Functionals: Theory and Approximations"
    Phys. Rev. A 104, 022803 (2021)


  13. A. De Sio, E. Sommer, X.T. Nguyen, L. Groß, D. Popović, B. T. Nebgen, S. Fernandez-Alberti, S. Pittalis, C.A. Rozzi, E. Molinari, E. Mena-Osteritz, P. Bäuerle, T. Frauenheim, S. Tretiak, and C. Lienau "Intermolecular conical intersections in molecular aggregates" Nat. Nanotech. 16, 63 (2021)  [Published online: 2020]


  14. T. Gould, G. Stefanucci, and S. Pittalis "Ensemble density-functional theory: Insight from the fluctuation-dissipation theorem" Phys. Rev. Lett. 125, 233001 (2020)


  15. J. Krumland, A. M. Valencia, S. Pittalis, C.A. Rozzi, and C. Cocchi "Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules" J. Chem. Phys. 153, 054106 (2020)


  16. T. Gould and S. Pittalis "Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms" Aust. J. Chem. 73, 714 (2020)


  17. T. Gould and S. Pittalis "Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States" Phys. Rev. Lett. 123, 016401 (2019)


  18. A. Guandalini, C.A. Rozzi, E. Räsänen, and S. Pittalis "Fundamental gaps of quantum dots on the cheap" Phys. Rev. B 99, 125140 (2019)


  19. T. Gould, S. Pittalis, J. Toulouse, E. Kraisler, and L. Kronik "Asymptotic behavior of the Hartree-exchange and correlation potentials for fractional electron numbers in atoms"  Phys. Chem. Chem. Phys. 21, 19805 (2019) [ Included in the collection: 2019 PCCP HOT Articles; PCCP Editor’s Choice: Anna Krylov Selects Outstanding Articles ]


  20. C.A. Rozzi and S. Pittalis "Prototyping ultrafast charge separation by means of time-dependent density functional methods" Chapter in: Handbook of Materials Modeling (Vol. II), 2nd edition. Section: "Photovoltaics: First Principles Modeling", Springer,  Published on-line (2018)


  21. S. Pittalis, D. Varsano, A. Delgado, and C.A. Rozzi "Bonds, lone pairs, and shells probed by means of on-top dynamical correlations" Eur. Phys. J. B 91, 187 (2018)


  22. F. G. Eich, S. Pittalis, and G. Vignale "A shortcut to gradient-corrected magnon dispersion: exchange-only case" Eur. Phys. J. B 91, 173 (2018)


  23. T. Gould, L. Kronik, and S. Pittalis "Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory"
    J. Chem. Phys. 148, 174101 (2018) [ Editor's pick ]


  24. T. Gould and S. Pittalis "Hartree and Exchange in Ensemble Density Functional Theory: Avoiding the Nonuniqueness Disaster" Phys. Rev. Lett. 119, 243001 (2017)


  25. S. Marocchi, S. Pittalis, and I. D'Amico "Fermionic correlations as metric distances: a useful tool for materials science" Phys. Rev. Materials 1, 043801 (2017)


  26. S. Pittalis, G. Vignale, and F.G. Eich "U(1) X SU(2) gauge invariance made simple for density functional approximations" Phys. Rev. B 96, 035141 (2017)


  27. K. Burke, A. Cancio, T. Gould, and S. Pittalis "Locality of correlation in density functional theory" J. Chem. Phys. 145, 054112 (2016)


  28. S. Pittalis, A. Delgado, and C.A. Rozzi "Same-spin dynamical correlation effects on the electron localization" SAME 3, 1-14 (2015)


  29. A. Delgado, S. Corni, S. Pittalis, and C.A. Rozzi "Modeling solvation effects in real-space and real-time within Density Functional Approaches" J. Chem. Phys. 143, 144111 (2015)


  30. S. Pittalis, F. Troiani, C.A. Rozzi, and G. Vignale "Ab-initio theory of spin-entanglement in atoms and molecules" Phys. Rev. B 91, 075109 (2015)


  31. P. Elliott, A. Cangi, S. Pittalis, E.K.U. Gross, and K. Burke "Almost Exact Exchange At Almost No Cost in Electronic Structure" Phys. Rev. A 92, 022513 (2015)


  32. S. Pittalis, A. Delgado, and C.A. Rozzi "From reformulations of quantum many-body problems in- and out-of-equilibrium to applications to solar energy conversion on the nanoscale". Chapter in Book of proceedings "Theory and Applications in Mathematical Physics - In Honor of B. Tirozzi's 70th Birthday", E. Agliari, A. Barra, N. Carlevaro, and G. Montani (Eds.), World Scientific, Singapore (2015) doi: 10.1142/9789814713283_0007


  33. S. Pittalis, A. Delgado, J. Robin, L. Freimuth, J. Christoffers, C. Lienau, and C.A. Rozzi "Charge separation dynamics and opto-electronic properties of a diaminoterephthalate-C60 dyad" Adv. Funct. Mater. doi: 10.1002/adfm.201402316 [Published online: 2014]


  34. A. Pribram-Jones, S. Pittalis, E.K.U. Gross, and K. Burke "Thermal Density Functional Theory in Context" Chapter in "Frontiers and Challenges in Warm Dense Matter", F. Graziani, M.P. Desjarlais, R. Redmer, S.B. Trickey (Eds.), in the Series "Lecture Notes in Computational Science and Engineering", Vol. 96, Springer, Berlin (2014)


  35. J.G. Vilhena, E. Räsänen, M.A.L. Marques, and S. Pittalis "Construction of the B88 Exchange-Energy Functional in Two Dimensions" J. Chem. Theory Comput. 10(5), 1837 (2014)


  36. F.G. Eich, S. Pittalis, and G. Vignale "Transverse and longitudinal gradients of the spin magnetization in spin-density-functional theory" Phys. Rev. B 88, 245102 (2013) [ Editors' suggestion ]


  37. E. Räsänen, S. Pittalis, G. Bekçioğlu, and I. Makkonen "Large two-dimensional electronic systems: Self-consistent energies and densities at low cost" Phys. Rev. B 87, 035144 (2013)


  38. E. Räsänen, C.A. Rozzi, S. Pittalis, and G. Vignale "Electron-Electron Interactions in Artificial Graphene" Phys. Rev. Lett. 108, 246803 (2012)


  39. A. Sanna, S. Pittalis, J.K. Dewhurst, M. Monni, S. Sharma, G. Ummarino, S. Massidda, and E.K.U. Gross "Phononic self-energy effects and superconductivity in CaC6" Phys. Rev. B 85, 184514 (2012)


  40. S. Pittalis, G. Vignale, and I.V. Tokatly "Quantum continuum mechanics in a strong magnetic field" Phys. Rev. B 84, 245118 (2011)


  41. S. Pittalis, C.R. Proetto, A. Floris, A. Sanna, C. Bersier, K. Burke, and E.K.U. Gross "Exact Conditions in Finite-Temperature Density-Functional Theory" Phys. Rev. Lett. 107, 163001 (2011)


  42. M.J.T. Oliveira, E. Räsänen, S. Pittalis, and M.A.L. Marques "Toward an All-Around Semilocal Potential for Electronic Exchange" J. Chem. Theory Comput. 6(12), 3664 (2010)


  43. 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); Erratum: Phys. Rev. B 84, 159901(E) (2011)


  44. S. Pittalis and E. Räsänen "Laplacian-level density functionals for the exchange-correlation energy of low-dimensional nanostructures" Phys. Rev. B 82, 165123 (2010)


  45. V.U. Nazarov, I.V. Tokatly, S. Pittalis, and G. Vignale "Antiadiabatic limit of the exchange-correlation kernels of an inhomogeneous electron gas" Phys. Rev. B 81, 245101 (2010) [ Editors' suggestion ]


  46. E. Räsänen, S. Pittalis, J.G. Vilhena, and M.A.L. Marques "Semi-local density functional for the exchange-correlation energy of electrons in two dimensions" Int. J. Quantum Chem. 110(12), 2308 (2010)


  47. 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)


  48. S. Pittalis, E. Räsänen, and C.R. Proetto "Becke-Johnson-type exchange potential for two-dimensional systems" Phys. Rev. B 81, 115108 (2010)


  49. 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(4), 1236 (2010)


  50. E. Räsänen and S. Pittalis "Exchange and correlation energy functionals for two-dimensional open-shell systems" Physica E 42(4), 1232 (2010)


  51. E. Räsänen, S. Pittalis, and C.R. Proetto "Universal correction for the Becke-Johnson exchange potentential" J. Chem. Phys. 132, 044112 (2010)


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


  53. 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)


  54. 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)

  55. C. Bersier, A. Floris, P. Cudazzo, G. Profeta, A. Sanna, F. Bernardini, M. Monni, S. Pittalis, S. Sharma, H. Glawe, A. Continenza, S. Massidda, and E.K.U. Gross "Multiband superconductivity in Pb, H under pressure and CaBeSi from ab initio calculations" J. Phys.: Condensed Matter 21, 164209 (2009)


  56. 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) [ Rapid Communications]


  57. 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)


  58. S. Massidda, F. Bernardini, C. Bersier, A. Continenza, P. Cudazzo, A. Floris, H. Glawe, M. Monni, S. Pittalis, G. Profeta, A. Sanna, S. Sharma, and E.K.U. Gross "The role of Coulomb interaction in the superconducting properties of CaC6 and H under pressure" Supercond. Sci. Technol. 22, 034006 (2009)


  59. 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)


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


  61. N. Helbig, S. Kurth, S. Pittalis, E. Räsänen, and E.K.U. Gross "Exchange-correlation orbital functionals in current-density functional theory: Application to a quantum dot in magnetic fields" Phys. Rev. B 77, 245106 (2008)


  62. S. Pittalis, E. Räsänen, N. Helbig, and E.K.U. Gross "Exchange-energy functionals for finite two-dimensional systems" Phys. Rev. B 76, 235314 (2007)


  63. S. Pittalis, S. Kurth, S. Sharma, and E.K.U. Gross "Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem" J. Chem. Phys. 127, 124103 (2007)


  64. S. Sharma, S. Pittalis, S. Kurth, S. Shallcross, J.K. Dewhurst, and E.K.U. Gross "Comparison of exact-exchange calculations for solids in current-spin-density-and spin-density-functional theory" Phys. Rev. B 76, 100401(R) (2007) [ Rapid Communications ]


  65. S. Sharma, J.K. Dewhurst, C. Ambrosch-Draxl, S. Kurth, N. Helbig, S. Pittalis, S. Shallcross, L. Nordström, and E.K.U. Gross "First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics" Phys. Rev. Lett. 98, 196405 (2007)


  66. S. Pittalis, S. Kurth, N. Helbig, and E.K.U. Gross "Optimized effective potential method in current-spin-density-functional theory" Phys. Rev. A 74, 062511 (2006)


  67. S. Pittalis, S. Kurth, and E.K.U. Gross "On the degeneracy of atomic states within exact-exchange (spin-) density functional theory" J. Chem. Phys. 125, 084105 (2006)


  68. S. Pittalis and S. Kurth "The Optimized Effective Potential Method." Chapter in: "Computational Condensed Matter Physics", S. Blügel, G. Gompper, E. Koch, H. Müller-Krumbhaar, R. Spatschek, and R. G. Winkler (Eds.) Schriften des Forschungszentrums Jülich, Matter and Materials 32 (2006)


  69. S. Kurth and S. Pittalis "The Optimized Effective Potential Method and LDA+U." Chapter in: "Computational Nanoscience: Do It Yourself! - Lecture notes", J. Grotendorst, S. Blügel, and D. Marx (Eds.) NIC Series, 31, 299 (2006)


  70. B. Tirozzi, S. Puca, S. Pittalis, A. Bruschi, S. Morucci, E. Ferraro, and S. Corsini "Neural networks and sea time series. Reconstruction and extreme-event analysis." Book in the Series "Modeling and Simulation in Science, Engineering and Technology", Birkhäuser, Boston (2006)