Related papers: Strictly correlated electrons in density functiona…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…
Exact pieces of information on the adiabatic connection integrand $W_{\lambda}[\rho]$, which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
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,…
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
We formulate the theory of an extremely correlated electron liquid, generalizing the standard Fermi liquid. This quantum liquid has specific signatures in various physical properties, such as the Fermi surface volume and the narrowing of…
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc). The adiabatic connection formula gives…
We introduce a new class of effective interactions to be used within the energy-density-functional approaches. They are based on regularized zero-range interactions and constitute a consistent application of the effective-theory methodology…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
Usually, density functional models are considered approximations to density functional theory, However, there is no systematic connection between the two, and this can make us doubt about a linkage. This attitude can be further enforced by…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…
In electron density functional theory formal properties of density functionals play an important role in constructing and testing approximate functionals. In this paper it is shown that a set of density functionals satisfy an equation that…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…