Chapter Eleven - Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches
(2015)
Book Chapter
Pernal, K., Gidopoulos, N. I., & Pastorczak, E. (2015). Chapter Eleven - Excitation Energies of Molecules from Ensemble Density Functional Theory: Multiconfiguration Approaches. In P. E. Hoggan, & T. Ozdogan (Eds.), Electron correlation in molecules – ab initio beyond Gaussian quantum chemistry (199-229). Elsevier. https://doi.org/10.1016/bs.aiq.2015.06.001
Dr Nikitas Gidopoulos' Outputs (4)
Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals? (2015)
Journal Article
Theophilou, I., Lathiotakis, N., Gidopoulos, N., Rubio, A., & Helbig, N. (2015). Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?. The Journal of Chemical Physics, 143(5), https://doi.org/10.1063/1.4927784Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the... Read More about Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?.
Chapter Six – Constrained Local Potentials for Self-Interaction Correction (2015)
Book Chapter
Gidopoulos, N., & Lathiotakis, N. (2015). Chapter Six – Constrained Local Potentials for Self-Interaction Correction. In E. Arimondo, P. R. Berman, & C. Lin (Eds.), Advances in atomic, molecular, and optical physics (129-142). Academic Press. https://doi.org/10.1016/bs.aamop.2015.06.003In this chapter, we discuss a method to alleviate self-interaction (SI) errors from the approximate Kohn–Sham potential, but without altering the corresponding approximate exchange and correlation energy, which still remains contaminated with SIs. In... Read More about Chapter Six – Constrained Local Potentials for Self-Interaction Correction.
A correction for the Hartree-Fock density of states for jellium without screening (2015)
Journal Article
Blair, A., Kroukis, A., & Gidopoulos, N. (2015). A correction for the Hartree-Fock density of states for jellium without screening. The Journal of Chemical Physics, 142(8), Article 084116. https://doi.org/10.1063/1.4909519We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagree... Read More about A correction for the Hartree-Fock density of states for jellium without screening.