Related papers: Exchange-correlation potentials for multi-orbital …
We provide a detailed multiscale analysis of a system of particles interacting through a dynamical network of links. Starting from a microscopic model, via the mean field limit, we formally derive coupled kinetic equations for the particle…
Accurate approximation of the exchange-correlation (XC) energy in density functional theory (DFT) calculations is essential for reliably modelling electronic systems. Many such approximations are developed from models of the XC hole;…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
The Mott-Hubbard metal-insulator transition is investigated in a two-band Hubbard model within dynamical mean-field theory. To this end, we use a suitable extension of Wilson's numerical renormalization group for the solution of the…
Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…
A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
We theoretically investigate the properties of a two-electron system confined in the three-dimensional potential of coupled quantum dots formed in a quantum wire. For this purpose, we implement a variational Heitler-London method that…
We systematically compute the effective short-range potentials arising from second order QCD-diagrams related to bound states of quarks, antiquarks, and gluons. Our formalism relies on the assumption that the exchanged gluons are massless,…
The time-dependent exchange-correlation potential has an unusual task in directing fictitious non-interacting electrons to move with exactly the same probability density as true interacting electrons. This has intriguing implications for…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We report quantum Monte Carlo calculations of biexciton binding energies in ideal two-dimensional bilayer systems with isotropic electron and hole masses. We have also calculated exciton-exciton interaction potentials, and pair distribution…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
We propose exchanging the energy functionals in ground-state DFT with physically equivalent exact force expressions as a new promising route towards approximations to the exchange-correlation potential and energy. In analogy to the usual…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We investigate an atomic ensemble of interacting bosons trapped in a symmetric double well potential in contact with a single tightly trapped ion which has been recently proposed [R. Gerritsma et al., Phys. Rev. Lett. 109, 080402 (2012)] as…
We theoretically examine the capacitive coupling between two quantum dot hybrid qubits, each consisting of three electrons in a double quantum dot, as a function of the energy detuning of the double dot potentials. We show that a shaped…
A computation of the cuprate phase diagram is presented. Adiabatic deformability back to the density function band structure is assumed. Symmetry constraints lead to a fermi liquid theory with 5 interaction parameters. Two of these are…