Related papers: Nonlocal potentials in independent-electron models
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
In this paper we study two different ways of coupling a local operator with a nonlocal one in such a way that the resulting equation is related to an energy functional. In the first strategy the coupling is given via source terms in the…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
An approach to generalize any kind of collinear functionals in density functional theory to non-collinear functionals is proposed. This approach, for the very first time, satisfies the correct collinear limit for any kind of functionals,…
We present a density functional theory (DFT) for lattice models with local electron-electron (e-e) and electron-phonon (e-ph) interactions. Exchange-correlation potentials are derived via dynamical mean field theory for the…
We develop an existence, regularity and potential theory for nonlinear integrodifferential equations involving measure data. The nonlocal elliptic operators considered are possibly degenerate and cover the case of the fractional…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
The recently developed "internal" Density Functional Theory provides an existence theorem for a local potential that contains the center-of-mass correlations effects. The knowledge of the corresponding energy functional would provide a much…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We establish necessary and sufficient conditions for the N-representability of the universal one-electron reduced density matrix functional. Functionals satisfying these conditions are guaranteed to yield variational upper bounds on the…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…