Related papers: Density-matrix functionals for pairing in mesoscop…
We present a characterization of the many-body lattice wave functions obtained from the conformal blocks (CBs) of the Ising conformal field theory (CFT). The formalism is interpreted as a matrix product state using continuous ancillary…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…
Two basic correlation functions are calculated for a model of $N$ harmonically interacting identical particles in a parabolic potential well. The density and the pair correlation function of the model are investigated for the boson case.…
Based on fundamental measure theory, a Helmholtz free energy density functional for three-component mixtures of hard spheres with general, non-additive interaction distances is constructed. The functional constitutes a generalization of the…
We establish one-body reduced density-matrix functional theory for the canonical ensemble in a finite basis set at an elevated temperature. Including temperature guarantees differentiability of the universal functional by occupying all…
We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with…
Occupation numbers of natural orbitals capture the physics of strong electron correlations in momentum space. A Natural Orbital Density Functional Theory based on the antisymmetrized geminal product provides these occupation numbers and the…
Density functional theory for a simple model of dendrimers is proposed. The theory is based on fundamental measure theory which accounts for the hard-sphere repulsion of the segments and on the Wertheim first-order perturbation theory for…
The recently developed hypercomplex Kohn-Sham (HCKS) theory shows great potential to overcome the static/strong correlation issue in density functional theory (DFT), which highlights the necessity of further exploration of the HCKS theory…
We propose a method for simulating the behaviour of small clusters of particles that explicitly accounts for all mean-field and binary-correlation effects. Our approach leads to a set of variational equations that can be used to study both…
We use a density-functional theoretical approach to set up a computationally simple self-consistent scheme to calculate the pair distribution functions and the effective interactions in quantum Coulomb liquids. We demonstrate the accuracy…
The $^3P_2$-$^3F_2$ pairing model is generally considered to provide an adequate description of the superfluid states of neutron matter at densities some 2-3 times that of saturated symmetrical nuclear matter. The problem of solving the…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
Non-empirical effective contact pairing forces to be used in self-consistent mean-field calculations are presented. These pairing forces, constructed so as to reproduce exactly any given microscopic pairing gaps in infinite homogeneous…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
Density-functional theory for superfluid systems is developed in the framework of the functional renormalization group based on the effective action formalism. We introduce the effective action for the particle-number and nonlocal pairing…
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…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
We analyze spectral functions of mesoscopic systems with large dimensionless conductance, which can be described by a universal Hamiltonian. We show that an important class of spectral functions are dominated by one single state only, which…