2014/07/31 by Nektarios N. Lathiotakis, N. Helbig, Nicole Helbig +3
Chemical Engineering · Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemistry #Computational physics #Computer science #Density functional theory #Eigenvalues and eigenvectors #Hamiltonian (control theory) #Inorganic Fluorides and Related Compounds #Mathematical optimization #Mathematics #Matrix (chemical analysis) #Molecular physics #Physics #Quantum mechanics #Spectral line #Stability (learning theory) #Statistical physics #physics.chem-ph
paper · pdf · doi:10.1063/1.4899072
published as J. Chem. Phys. 141, 164120 (2014)
arxiv created 2014/10/21 · openalex publication_date 2014/10/28 · arxiv updated 2014/11/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Recently, we introduced [N. N. Lathiotakis, N. Helbig, A. Rubio, and N. I. Gidopoulos, Phys. Rev. A 90, 032511 (2014)] local reduced density matrix functional theory (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local RDMFT to molecular systems of relatively large size, as a demonstration of its computational efficiency and its accuracy in predicting single-electron properties from the eigenvalue spectrum of the single-particle Hamiltonian with a local effective potential. We present encouraging results on the photoelectron spectrum of molecular systems and the relative stability of C20 isotopes. In addition, we propose a modelling of the fractional occupancies as functions of the orbital energies that further improves the efficiency of the method useful in applications to large systems and solids.