Publications

A) Refereed Journals

  1. N. N. Lathiotakis, I. S. Kerkines, G. Theodorakopoulos, and I. D. Petsalakis Theoretical study on perylene derivatives as fluorescent sensors for amines , Chem. Phys. Lett., 691, 388 (2018) (view).


  2. G. D. Chatzidakis, G. Kalosakas, Z. G. Fthenakis, and N. N. Lathiotakis, A torsional potential for graphene derived from fitting to DFT results, Eur. Phys. J. B, in print (2017) (view).


  3. Z. G. Fthenakis, G. Kalosakas, G. D. Chatzidakis, C. Galiotis, K. Papagelis, and N. N. Lathiotakis, Atomistic potential for graphene and other sp2 carbon systems, Phys. Chem. Chem. Phys. 19, 30925 (2017), (view).


  4. P. Borlido, C. Steigemann, N. N. Lathiotakis, M. A. L. Marques and S. Botti, Structural prediction of two-dimensional materials under strain, 2D Materials 4, 045009 (2017), (view).


  5. C. L. Benavides-Riveros, N. N. Lathiotakis, M. A. L. Marques, Towards a formal definition of static and dynamic electronic correlations, Phys. Chem. Chem. Phys. 19, 12655 (2017), (view).


  6. C. L. Benavides-Riveros, N. N. Lathiotakis, C. Schilling, M. A. L. Marques, Relating correlation measures: The importance of the energy gap, Phys. Rev. A 95, 032507 (2017), (view).


  7. Z. G. Fthenakis, N. N. Lathiotakis, Structural deformations of two-dimensional planar structures under uniaxial strain: The case of graphene, J. Phys. Cond. Matt. 29, 175401 (2017), (view).


  8. N. N. Lathiotakis, G. Theodorakopoulos, I. D. Petsalakis Electron transfer through organic molecular wires: A theoretical study, Chem. Phys. Lett. 667, 45 (2017), (view).


  9. A. Marmodoro, A. Ernst, S. Ostanin, L. Sandratskii, P. E. Trevisanutto, N. N. Lathiotakis, and J. B. Staunton, Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation, Phys. Rev. B 94, 224205 (2016), (view).


  10. I. Theophilou, N. N. Lathiotakis, N. Helbig, Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory, J. Chem. Theory Comput. 12, 2668 (2016), (view).


  11. I. S. K. Kerkines, N. N. Lathiotakis, G. Theodorakopoulos, I. D. Petsalakis, Tailoring the spacer type and length in push-pull chromophores. Insights from a systematic theoretical study, Chem. Phys. Lett. 653, 178 (2016), (view).


  12. Y. Shinohara, S. Sharma, S. Shallcross, N. N. Lathiotakis, E. K. U. Gross, Spectrum for Nonmagnetic Mott Insulators from Power Functional within Reduced Density Matrix Functional Theory, J. Chem. Theory Comput. 11, 4895 (2015), (view).


  13. Y. Shinohara, S. Sharma, J. K. Dewhurst, S. Shallcross, N. N. Lathiotakis, E. K. U. Gross, Doping induced metal-insulator phase transition in NiO-a reduced density matrix functional theory perspective, New J. Phys. 17, 093038 (2015), (view).


  14. I. Theophilou, N. N. Lathiotakis, N. I. Gidopoulos, A. Rubio, N. Helbig, Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?, J. Chem. Phys. 143, 054106 (2015), (view).


  15. I. Theophilou, N. N. Lathiotakis, M. A. L. Marques, N. Helbig, Generalized Pauli constraints in reduced density matrix functional theory, J. Chem. Phys. 142, 154108 (2015), (view).


  16. N. I. Gidopoulos, N. N. Lathiotakis, Constrained Local Potentials for Self-Interaction Correction, Adv. Atom. Mol. Opt. Phys. 64, 129 (2015), (view).


  17. Z. G. Fthenakis, N. N. Lathiotakis, Graphene allotropes under extreme uniaxial strain: an ab initio theoretical study, Phys. Chem. Chem. Phys. 17, 16418 (2015), (view).


  18. N. N. Lathiotakis, N. Helbig, A. Rubio, N. I. Gidopoulos, Quasi-particle energy spectra in local reduced density matrix functional theory, J. Chem. Phys. 141, 164120 (2014), (view).


  19. N. N. Lathiotakis, N. Helbig, A. Rubio, N. I. Gidopoulos, Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations, Phys. Rev. A 90, 032511 (2014), (view).


  20. I. D. Petsalakis, G. Theodorakopoulos, N. N. Lathiotakis, D. G. Georgiadou, M. Vasilopoulou, P. Argitis, Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes, Chem. Phys. Lett. 601, 63 (2014), (view).


  21. N. I. Gidopoulos, and N. N. Lathiotakis, Reply to “Comment on ‘Nonanalyticity of the optimized effective potential with finite basis sets'”, Phys. Rev. A 88, 046502 (2013), (view).


  22. G. Kalosakas, N. N. Lathiotakis, C. Galiotis, and K. Papagelis, In-plane force fields and elastic properties of graphene, J. App. Phys. 113, 134307 (2013), (view).


  23. N. N. Lathiotakis, Correlation measures as benchmarks in Reduced Density Matrix Functional Theory, Int. J. Quant. Chem. 113, 762 (2013), (view).


  24. N. I. Gidopoulos, and N. N. Lathiotakis, Constraining density functional approximations to yield self-interaction free potentials , J. Chem. Phys. 136 , 224109 (2012), (view).


  25. N. I. Gidopoulos, and N. N. Lathiotakis, Nonanalyticity of the optimized effective potential with finite basis sets , Phys. Rev. A 85, 052508 (2012), (view).


  26. E. N. Zarkadoula, S. Sharma, J. K. Dewhurst, E. K. U. Gross, and N. N. Lathiotakis, Ionization potentials and electron affinities from reduced-density-matrix functional theory, Phys. Rev A 85, 032504 (2012), (view).


  27. N. Helbig, G. Theodorakopoulos, and N. N. Lathiotakis, Fractional spin in reduced density-matrix functional theory, J. Chem. Phys. 135, 054109 (2011), (view).


  28. N. N. Lathiotakis, N. I. Gidopoulos, N. Helbig, Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory, J. Chem. Phys. 132, 084105 (2010), (view).


  29. N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. G. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross, Discontinuities of the chemical potential in Reduced Density Matrix Functional Theory, Zeit. Phys. Chem. 224, 467 (2010), (view).


  30. I. D. Petsalakis, I. S. K. Kerkines, N. N. Lathiotakis, and G. Theodorakopoulos, Emitting and charge transfer electronic states of tertiaryamine-fluorophore sensor systems, Chem. Phys Lett. 474, 278 (2009), (view).


  31. N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A. L. Marques, and E. K. U. Gross, Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas, Phys Rev A 79, 040501(R) (2009), (view).


  32. N. N. Lathiotakis, N.Helbig, A. Zacarias, and E. K. U. Gross, A Functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems, J. Chem. Phys 130, 064109 (2009), (view).


  33. N. Helbig, N. N. Lathiotakis, E. K. U. Gross, Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems, Phys. Rev. A 79, 022504 (2009), (view).


  34. A. N. Andriotis, R.M. Sheetz, N. N. Lathiotakis, M. Menon, Tailoring the induced magnetism in Carbon-based and non-traditional inorganic nanomaterials, Int J. Nanotechnol. 6, 164 (2009), (view).


  35. S. Botti, A. Castro, N. N. Lathiotakis, X. Andrade, M. A. L. Marques, Optical and magnetic properties of boron fullerenes, Phys. Chem. Chem. Phys. 11, 4523 (2009), (view).


  36. N. N. Lathiotakis, A. N. Andriotis, and M. Menon, Codoping: A possible pathway for inducing ferromagnetism in ZnO, Phys. Rev. B 78, 193311 (2008), (view).


  37. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Reduced Density Matrix Functional for Many-Electron Systems, Phys. Rev. B, 78, 201103(R) (2008), (view).


  38. Ioannis D. Petsalakis, Nektarios N. Lathiotakis, and Giannoula Theodorakopoulos, Theoretical study on tertiary amine-fluorophore photoinduced electron transfer (PET) systems, J Mol. Struct.: THEOCHEM 867, 64 (2008), (view).


  39. N. N. Lathiotakis, and M. A. L. Marques, Benchmark calculations for reduced density-matrix functional theory, J. Chem. Phys. 128, 184103 (2008), (view).


  40. M. A. L. Marques and N. N. Lathiotakis, Empirical functionals for reduced-density-matrix-functional theory, Phys. Rev. A, 77, 032509 (2008), (view).


  41. A. Floris, A. Sanna, M. Lüders, G. Profeta, N. N. Lathiotakis, M. A. L. Marques, C. Franchini, E. K. U. Gross, A. Continenza, and S. Massidda, Superconducting properties of MgB2 from first principles, Physica C 456, 45 (2007), (view).


  42. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Performance of one-body reduced density matrix functionals for the homogeneous electron gas, (2007), Phys. Rev. B 75, 195120 (2007), (view).


  43. N. Helbig, N. N. Lathiotakis, M. Albrecht, E. K. U. Gross, Discontinuity of the chemical potential in reduced density matrix functional theory, Europhys. Lett. 77, 67003 (2007), (view).


  44. A. Sanna, C. Franchini, A. Floris, G. Profeta, N. N. Lathiotakis, M. Lüders, M. A. L. Marques, E. K. U. Gross, A. Continenza, and S. Massidda, Ab initio prediction of pressure-induced superconductivity in potassium, Phys. Rev. B 73, 144512 (2006), (view).


  45. G. Profeta, C. Franchini, N. N. Lathiotakis, A. Floris, M. A. L. Marques, M. Lüders, S. Massidda, E. K. U. Gross, and A. ContinenzaSuperconductivity in Lithium, Potassium, and Aluminum under Extreme Pressure: A First-Principles Study, Phys. Rev. Lett. 96, 047003 (2006), (view).


  46. A. Continenza, G. Profeta, A. Floris, C. Franchini, S. Massidda, N. N. Lathiotakis, M. A. L. Marques, M. Lüders and E. K. U. Gross, Ab-initio computation of superconducting properties of elemental superconductors and MgB2Journal of Superconductivity 18, 649 (2005), (view).


  47. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Open shells in reduced-density-matrix-functional theory, Phys. Rev. A 72, 030501(R) (2005), (view).


  48. M. A. L. Marques, M. Lüders, N. N. Lathiotakis, G. Profeta, A. Floris, L. Fast, A. Continenza, E. K. U. Gross, S. Massidda, Ab-initio theory of superconductivity. II Application to elemental metals, Phys. Rev. B 72, 024546 (2005), (view).


  49. M. Lüders, M. A. L. Marques, N. N. Lathiotakis, A. Floris, G. Profeta, L. Fast, A. Continenza, S. Massidda, E. K. U. Gross, Ab-initio theory of superconductivity. I Density functional formalism and approximate functionals, Phys. Rev. B 72, 024545 (2005), (view).


  50. A. Floris, G. Profeta, N. N. Lathiotakis, M. Lüders, M. A. L. Marques, C. Franchini, E. K. U. Gross, A. Continenza, S. Massidda, Superconducting properties of MgB2 from first principles, Phys. Rev. Lett. 94, 037004 (2005), (view).


  51. N. N. Lathiotakis, M. A. L. Marques, M. Lüders, L. Fast, E. K. U. Gross, Density functional theory for superconductors, Int. J. Quant. Chem. 99, 790 (2004), (view).


  52. N. N. Lathiotakis, B. L. Györffy, E. Bruno, B. Ginatempo, Oscillatory Exchange Coupling across Cu(1-x)Nix spacers: A first-principles calculation of the amplitudes and phases using asymptotic analysis, Phys. Rev. B 62, 9005 (2000), (view).


  53. N. N. Lathiotakis, B. L. Györffy and B. Ujfalussy, First Principles Asymptotics for the Oscillatory Exchange Coupling in Co/Cu/Co of (100), (110) and (111) orientations, Phys. Rev. B 61, 6854 (2000), (view).


  54. N. N. Lathiotakis, B. L. Györffy, B. Ginatempo, E. Bruno, S.S.P. Parkin, Oscillatory Exchange Coupling across Cr(1-x)Vx Alloy spacers, Phys. Rev. Lett. 83, 215 (1999), (view).


  55. N. N. Lathiotakis, B. L. Györffy, B. Ginatempo, E. Bruno, The dilemma of the Rigid Band Model arising from measurements of the Oscillatory Exchange Coupling across Cr(1-x)Mox alloy spacers, J. Mag. Mag. Matt. 198-199, 445 (1999), (view).


  56. N. N. Lathiotakis, B. L. Györffy, J. Staunton, The Fermi Surface of Random Metallic Alloys and the Oscillatory Magnetic Coupling across Alloy Spacers, J. Phys.: Cond. Matt. 10, 10357 (1998), (view).


  57. B. Ujfalussy, N. N. Lathiotakis, B. L. Györffy, J.B. Staunton, Asymptotic behavior of the Oscillatory Exchange Coupling across Alloy Spacers: a first principles approach, Phil. Mag. B 78, 577 (1998), (view).


  58. N. N. Lathiotakis, B. L. Györffy, J. Staunton, B. Ujfalussy, Periods and Damping of the Oscillatory Exchange Coupling across Cu(1-x) Ni x Alloy Spacer, J. Mag. Mag. Matt. 185, 293 (1998), (view).


  59. M. Menon, N. N. Lathiotakis, A. N. Andriotis, The reconstruction of the Si(110) surface and its interaction with Si adatoms, Phys. Rev. B 56, 1412 (1997), (view).


  60. A. N. Andriotis, N. N. Lathiotakis, M. Menon, Magnetic properties of Clusters of Transition Metal Atoms, Europhys. Lett. 36 , 37 (1996), (view).


  61. A. N. Andriotis, N. N. Lathiotakis, M. Menon, Magnetic properties of Ni and Fe clusters: a tight binding molecular dynamics study , Chem. Phys. Lett. 260, 15 (1996), (view).


  62. N. N. Lathiotakis, A. N. Andriotis, M. Menon, J Connolly, Tight binding molecular dynamics study of Ni clusters, J. Chem. Phys. 104 , 992 (1996), (view).


  63. N. N. Lathiotakis, A. N. Andriotis, M. Menon and J. Connolly, Structure and Stability of Ni Clusters: A Tight-Binding Molecular Dynamics Study, Europhys. Lett. 29 135 (1995), (view) .


  64. M. Menon, J. Connolly, N. Lathiotakis and A. Andriotis, Tight-Binding Molecular Dynamics Study of transition metal clusters, Phys. Rev. B 50, 8903 (1994), (view).


  65. N. Lathiotakis and A. N. Andriotis, The applicability of scaling laws in Tight Binding Molecular Dynamics, Sol. St. Com. 87, 871 (1993), (view).


B) Conference Proceedings / other publications:

  1. N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. G. Eich, T. Baldsiefen, A. Zacarias, and E. K. U. Gross, Discontinuities of the Chemical Potential in Reduced Density Matrix Functional Theory, in Modern and Universal First Principles Methods for Many-Electron Systems in Chemistry and Physics, p. 179, F. M. Dolg (Ed.), Series Progress in Physical Chemistry, Vol. 3, Oldenburg Verlag, Münhen (2010).


  2. M. Lüders, M. A. L. Marques, A. Floris, G. Profeta, N. N. Lathiotakis, C. Franchini, A. Sanna, A. Continenza, S. Massidda, E. K. U. Gross, Density functional theory for superconductors, Scientific Highlight of the month, Ψk-Newsletter, August 2006, (view).

  3. B. L. Györffy, N. N. Lathiotakis, The Fermi surfaces of Metallic Alloys and the Oscillatory Magnetic Coupling between Magnetic Layers separated by such Alloy Spacers, Properties of complex inorganic solids 2, Meike A., Gonis A., Turchi P.E.A., Rajan K., eds, p. 365, Kluwer Academic / Plenum Publishers (2000), (cond-mat 9908035).

  4. A. N. Andriotis, N. N. Lathiotakis, M. Menon, Study of Magnetic Clusters Using A Tight Binding Molecular Dynamics Approach, Proceedings of 1st International Alloy Conference, Athens 1996, Properties of complex inorganic solids, Gonis A, Meike A, Turchi PEA, eds, pp. 261-266, Plenum Press (1997).