Related papers: Deriving density-matrix functionals for excited st…
A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…
Brueckner orbitals, and the density of the Brueckner reference-state, are shown to satify the same cusp condition -- involving the nuclear charges -- as natural- and Hartree--Fock-orbitals. Using the cusp condition, the density of a…
We study the rotational properties of a two-component Bose-Einstein condensed gas of distinguishable atoms which are confined in a ring potential using both the mean-field approximation, as well as the method of diagonalization of the…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
We measure the excitation spectrum of a stable dipolar Bose--Einstein condensate over a wide momentum-range via Bragg spectroscopy. We precisely control the relative strength, $\epsilon_{\rm dd}$, of the dipolar to the contact interactions…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
The density functional theory (DFT) interaction energy of a dimer is rigorously derived from the monomer densities. To this end, the supermolecular energy bifunctional is formulated in terms of mutually orthogonal sets of orbitals of the…
We study the spectrum of a large system of $N$ identical bosons interacting via a two-body potential with strength $1/N$. In this mean-field regime, Bogoliubov's theory predicts that the spectrum of the $N$-particle Hamiltonian can be…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
A very specific ensemble of ground and excited states is shown to yield an exact formula for any excitation energy as a simple correction to the energy difference between orbitals of the Kohn-Sham ground state. This alternative scheme…
We present a new density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the…
In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…
Due to the vast growth of the many-body level density with excitation energy, its smoothed form is of central relevance for spectral and thermodynamic properties of interacting quantum systems. We compute the cumulative of this level…
We consider the exponential matrix representing the dynamics of the Fermi-Bose model in an undepleted bosonic field approximation. A recent application of this model is molecular dimers dissociating into its atomic compounds. The problem is…
We derive a $1/c$-expansion for the single-particle density matrix of a strongly interacting time-dependent one-dimensional Bose gas, described by the Lieb-Liniger model ($c$ denotes the strength of the interaction). The formalism is…
Model of the degenerated weakly non-ideal Bose gas is considered without suggestion on C-number representation of the creation and annihilation operators with zero momentum. The "density-density" correlation function and the one-particle…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…