Related papers: Combining Density Functional Theory and Green's Fu…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
We propose a description of nonequilibrium systems via a simple protocol that combines exchange-correlation potentials from density functional theory with self-energies of many-body perturbation theory. The approach, aimed to avoid double…
Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation, which was sketched in Toulouse, Gerber, Jansen, Savin and…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We propose approximations which go beyond the local density approximation for the short-range exchange and correlation density functionals appearing in a multi-determinantal extension of the Kohn-Sham scheme. A first approximation consists…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Range-separated density-functional theory is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into…
A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…
By introducing the self-energy density functionals for the dissipative interactions between the reduced system and its environment, we develop a time-dependent density-functional theory formalism based on an equation of motion for the…
Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range…
Density functionals for nuclei usually include an effective 3-body interaction that depends on a fractional power of the density. Using insights from the many-body theory of the low-density two-component Fermi gas, we consider a new,…
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…