All Stories

  1. Approximations based on density-matrix embedding theory for density-functional theories

    Article • Electronic Structure, August 2021, Institute of Physics Publishing

    Iris Theophilou

  2. Virial Relations for Electrons Coupled to Quantum Field Modes

    Article • Journal of Chemical Theory and Computation, August 2020, American Chemical Society (ACS)

    Iris Theophilou

  3. Light–Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics

    Article • Journal of Chemical Theory and Computation, July 2020, American Chemical Society (ACS)

    Iris Theophilou

  4. Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

    Article • The Journal of Chemical Physics, March 2020, American Institute of Physics

    Angel Rubio, Iris Theophilou

  5. Force balance approach for advanced approximations in density functional theories

    Article • The Journal of Chemical Physics, October 2019, American Institute of Physics

    Iris Theophilou, Mary Leena Tchenkoue , Michael Ruggenthaler, Angel Rubio

  6. Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations

    Article • Journal of Chemical Theory and Computation, September 2019, American Chemical Society (ACS)

    Iris Theophilou

  7. Reduced Density-Matrix Approach to Strong Matter-Photon Interaction

    Article • ACS Photonics, September 2019, American Chemical Society (ACS)

    Iris Theophilou

  8. Kinetic-Energy Density-Functional Theory on a Lattice

    Article • Journal of Chemical Theory and Computation, July 2018, American Chemical Society (ACS)

    Iris Theophilou

  9. Structure of the first order reduced density matrix in three electron systems: A generalized Pauli constraints assisted study

    Article • The Journal of Chemical Physics, March 2018, American Institute of Physics

    Iris Theophilou

  10. Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory

    Article • Journal of Chemical Theory and Computation, May 2016, American Chemical Society (ACS)

    Iris Theophilou

  11. Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?

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

    Iris Theophilou

  12. 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

  13. Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

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

    Iris Theophilou

  14. Charge transfer excitations from excited state Hartree-Fock subsequent minimization scheme

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

    Iris Theophilou

  15. Double excitations from modified Hartree Fock subsequent minimization scheme

    Article • The Journal of Chemical Physics, March 2013, American Institute of Physics

    Iris Theophilou

  16. Hartree-Fock calculation for excited states

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

    Iris Theophilou

  17. Spin projected and improved energy states from unrestricted Hartree–Fock

    Article • Molecular Physics, June 2011, Taylor & Francis

    Iris Theophilou

  18. Symmetry preserving and improved energy states derived from asymmetric Hartree-Fock

    Article • Journal of Physics Conference Series, March 2010, Institute of Physics Publishing

    Professor ANDREAS K. THEOPHILOU, Iris Theophilou

  19. Dissociation energies for small molecules from symmetry projected Hartree Fock states

    Article • Journal of Physics Conference Series, March 2010, Institute of Physics Publishing

    Iris Theophilou

  20. Approximate spin symmetries in single determinantal approximations of many electron systems

    Article • Journal of Physics Conference Series, March 2008, Institute of Physics Publishing

    Professor ANDREAS K. THEOPHILOU, Iris Theophilou

  21. Spin contamination for Hartree-Fock, optimized effective potential, and density functional approximations

    Article • The Journal of Chemical Physics, December 2007, American Institute of Physics

    Professor ANDREAS K. THEOPHILOU, Iris Theophilou