Reduced density-matrix functional theory: Correlation and spectroscopy

Reduced density-matrix functional theory: Correlation and spectroscopy.

In this work, we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the calculation of total energies, occupation numbers, removal/addition energies, and spectral functions. We use the exactly solvable Hubbard dimer at 1/4 and 1/2 fil...

Part I Reduced Density Matrix Functional Theory

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

Nektarios N. Lathiotakis,1 Nicole Helbig,2 Angel Rubio,3 and Nikitas I. Gidopoulos4 1Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vass. Constantinou 48, GR-11635 Athens, Greece 2Peter-Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany 3Nano-Bio Spectroscopy Group and ETSF Scientific Development Centr...

Generalized Pauli constraints in reduced density matrix functional theory.

Functionals of the one-body reduced density matrix (1-RDM) are routinely minimized under Coleman's ensemble N-representability conditions. Recently, the topic of pure-state N-representability conditions, also known as generalized Pauli constraints, received increased attention following the discovery of a systematic way to derive them for any number of electrons and any finite dimensionality of...

Semiclassical Correlation in Time-Dependent Density Matrix Functional Theory

The impact of time-dependent density functional theory (TDDFT) [1, 2] on calculations of excitation spectra and response in atoms, molecules, and solids is evident in its increasing use. In such applications a weak perturbation is applied to the system beginning in its ground state, and usually the exchange-correlation (xc) effects are treated with a ground-state approximation. Generally the re...