Related papers: Repulsively diverging gradient of the density func…
We investigate magnetic properties and statistical effects in 1D strongly repulsive two-component fermions and in a 1D mixture of strongly repulsive polarized fermions and bosons. Universality in the characteristics of phase transitions,…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…
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 combined density and first-order reduced-density-matrix (1RDM) functional method is proposed for the calculation of potential energy curves (PECs) of molecular multibond dissociation. Its 1RDM functional part, a pair density functional,…
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) method. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate…
In this work, we describe the dynamics of a Bose-Einstein condensate interacting with a degenerate Fermi gas, at zero temperature. First, we analyze the mean-field approximation of the many-body Schr\"odinger dynamics and prove emergence of…
The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
The gradient flow with semi-implicit discretization (GFSI) is the most widely used algorithm for computing the ground state of Gross-Pitaevskii energy functional. Numerous numerical experiments have shown that the energy dissipation holds…
Common density-matrix functionals, the M\"uller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly…
The density functional theory originally developed by Hohenberg, Kohn and Sham provides a rigorous conceptual framework for dealing with inhomogeneous interacting Fermi systems. We extend this approach to deal with inhomogeneous interacting…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
The phenomenon of Bose-like condensation, the continuous change of the dimensionality of the particle distribution as a consequence of freezing out of one or more degrees of freedom in the low particle density limit, is investigated…
We investigate the phase diagram of a one-dimensional dissipative Bose-Hubbard model using the nonperturbative functional renormalization group (FRG). Each lattice site is coupled to an independent bath, generating long-range temporal…
We develop and analyze Riemannian optimization methods for computing ground states of rotating multicomponent Bose-Einstein condensates, defined as minimizers of the Gross-Pitaevskii energy functional. To resolve the non-uniqueness of…
One-body reduced density-matrix functional (1RDMF) theory has yielded promising results for small systems such as molecules, but has not addressed quantum phase transitions such as the Mott transition. Here we explicitly execute the…
We calculate the reduced single-particle density matrix (RSPDM), momentum distributions, natural orbitals and their occupancies, for a strongly interacting one-dimensional Bose-Fermi mixture in a double-well potential with a large central…