All Stories

  1. Effective local potentials for density and density-matrix functional approximations with non-negative screening density

    Article • The Journal of Chemical Physics, May 2023, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  2. Generalized Pauli constraints in reduced density matrix functional theory

    Article • The Journal of Chemical Physics, April 2015, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS, Iris Theophilou

  3. Graphene allotropes under extreme uniaxial strain: an ab initio theoretical study

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Zacharias G Fthenakis, Dr NEKTARIOS LATHIOTAKIS

  4. Quasi-particle energy spectra in local reduced density matrix functional theory

    Article • The Journal of Chemical Physics, October 2014, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  5. Local reduced-density-matrix-functional theory: Incorporating static correlation effects in Kohn-Sham equations

    Article • Physical Review A, September 2014, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  6. Theoretical study on the electronic structure of triphenyl sulfonium salts: Electronic excitation and electron transfer processes

    Article • Chemical Physics Letters, May 2014, Elsevier

    Dr NEKTARIOS LATHIOTAKIS, Dr Panagiotis Argitis

  7. Reply to “Comment on ‘Nonanalyticity of the optimized effective potential with finite basis sets’ ”

    Article • Physical Review A, October 2013, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  8. In-plane force fields and elastic properties of graphene

    Article • Journal of Applied Physics, April 2013, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  9. Constraining density functional approximations to yield self-interaction free potentials

    Article • The Journal of Chemical Physics, June 2012, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  10. Nonanalyticity of the optimized effective potential with finite basis sets

    Article • Physical Review A, May 2012, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  11. Correlation measures as benchmarks in reduced density matrix functional theory

    Article • International Journal of Quantum Chemistry, March 2012, Wiley

    Dr NEKTARIOS LATHIOTAKIS

  12. Ionization potentials and electron affinities from reduced-density-matrix functional theory

    Article • Physical Review A, March 2012, American Physical Society (APS)

    Dr Eva Zarkadoula, Dr NEKTARIOS LATHIOTAKIS

  13. Fractional spin in reduced density-matrix functional theory

    Article • The Journal of Chemical Physics, August 2011, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  14. Size consistency of explicit functionals of the natural orbitals in reduced density matrix functional theory

    Article • The Journal of Chemical Physics, February 2010, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  15. ChemInform Abstract: Optical and Magnetic Properties of Boron Fullerenes

    Article • ChemInform, August 2009, Wiley

    Dr NEKTARIOS LATHIOTAKIS

  16. Emitting and electron-transfer electronic states of tertiary amine–fluorophore sensor systems

    Article • Chemical Physics Letters, June 2009, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  17. Discontinuity of the chemical potential in reduced-density-matrix-functional theory for open-shell systems

    Article • Physical Review A, February 2009, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  18. Optical and magnetic properties of boron fullerenes

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr NEKTARIOS LATHIOTAKIS

  19. Tailoring the induced magnetism in carbon-based and non-traditional inorganic nanomaterials

    Article • International Journal of Nanotechnology, January 2009, Inderscience Publishers

    Dr NEKTARIOS LATHIOTAKIS

  20. Codoping: A possible pathway for inducing ferromagnetism in ZnO

    Article • Physical Review B, November 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  21. Reduced density matrix functional for many-electron systems

    Article • Physical Review B, November 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  22. Theoretical study on tertiary amine-fluorophore photoinduced electron transfer (PET) systems

    Article • Journal of Molecular Structure THEOCHEM, October 2008, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  23. Benchmark calculations for reduced density-matrix functional theory

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  24. Empirical functionals for reduced-density-matrix-functional theory

    Article • Physical Review A, March 2008, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  25. Superconducting properties of MgB2 from first principles

    Article • Physica C Superconductivity, June 2007, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  26. Performance of one-body reduced density-matrix functionals for the homogeneous electron gas

    Article • Physical Review B, May 2007, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  27. Discontinuity of the chemical potential in reduced-density-matrix-functional theory

    Article • EPL (Europhysics Letters), March 2007, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  28. Open shells in reduced-density-matrix-functional theory

    Article • Physical Review A, September 2005, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  29. Density functional theory for superconductors

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Dr NEKTARIOS LATHIOTAKIS

  30. First-principles asymptotics for the oscillatory exchange coupling in Co / Cu / Co of (100), (110), and (111) orientations

    Article • March 2000, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  31. The Fermi Surfaces of Metallic Alloys and the Oscillatory Magnetic Coupling Between Magnetic Layers Separated by Such Alloy Spacers

    Article • January 2000, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  32. Oscillatory Exchange Coupling across Cr ( 1 − x ) V x Alloy Spacers

    Article • Physical Review Letters, July 1999, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  33. Asymptotic behaviour of the oscillatory exchange coupling across alloy spacers: a first-principles approach

    Article • Philosophical Magazine B, November 1998, Taylor & Francis

    Dr NEKTARIOS LATHIOTAKIS

  34. The reconstruction of the Si(110) surface and its interaction with Si adatoms

    Article • July 1997, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  35. Study of Magnetic Clusters Using a Tight Binding Molecular Dynamics Approach

    Article • January 1997, Springer Science + Business Media

    Dr NEKTARIOS LATHIOTAKIS

  36. Magnetic properties of clusters of transition metal atoms

    Article • EPL (Europhysics Letters), October 1996, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  37. Magnetic properties of Ni and Fe clusters: a tight binding molecular dynamics study

    Article • Chemical Physics Letters, September 1996, Elsevier

    Dr NEKTARIOS LATHIOTAKIS

  38. Tight binding molecular dynamics study of Ni clusters

    Article • The Journal of Chemical Physics, January 1996, American Institute of Physics

    Dr NEKTARIOS LATHIOTAKIS

  39. Structure and Stability of Ni Clusters: A Tight-Binding Molecular-Dynamics Study

    Article • EPL (Europhysics Letters), January 1995, Institute of Physics Publishing

    Dr NEKTARIOS LATHIOTAKIS

  40. Tight-binding molecular-dynamics study of transition-metal clusters

    Article • September 1994, American Physical Society (APS)

    Dr NEKTARIOS LATHIOTAKIS

  41. The applicability of scaling laws in tight-binding molecular-dynamics

    Article • Solid State Communications, September 1993, Elsevier

    Dr NEKTARIOS LATHIOTAKIS