Related papers: Double hybrid density-functional theory using the …
The electron self-energy for long-range Coulomb interactions plays a crucial role in understanding the many-body physics of interacting electron systems (e.g. in metals and semiconductors), and has been studied extensively for decades. In…
In the full quantum theory, the energy of a many-body quantum system with a given one-body density is described by the Levy-Lieb functional. It is exact, but very complicated to compute. For practical computations, it is useful to introduce…
We develop a quantum kinetic theory of two-dimensional electron gases in which exchange is treated self-consistently at the Hartree-Fock level and enters as a nonlocal, momentum-dependent field in phase space. By starting from the Coulomb…
Machine-learning electronic Hamiltonians achieve orders-of-magnitude speedups over density-functional theory, yet current models omit long-range Coulomb interactions that govern physics in polar crystals and heterostructures. We derive…
Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to incorporation of correlation effects from unoccupied orbitals via second order perturbation theory…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
We investigate the effect of local Coulomb correlations on electronic transport through a variety of coupled quantum dot systems connected to Fermi liquid leads. We use a newly developed functional renormalization group scheme to compute…
We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allows to…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
The considerable difference between early and late universe measurements of the Hubble constant, called the Hubble tension, poses a potential challenge to the standard $\Lambda$CDM cosmological model. We examine an interacting dark…
In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework that unifies the generalized Kohn-Sham (GKS) formalism with…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We investigate the thermoelectric transport properties of an interacting parallel double quantum dot in the Coulomb-blockade regime. Building on an analytical solution based on an equation-of-motion technique, we extend the formalism for…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
We construct the complementary short-range correlation relativistic local-density-approximation functional to be used in relativistic range-separated density-functional theory based on a Dirac-Coulomb Hamiltonian in the no-pair…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
In the framework of the grand-canonical ensemble of statistical mechanics, we give an exact diagrammatic representation of the density profiles in a classical multicomponent plasma near a dielectric wall. By a reorganization of Mayer…