Related papers: Static correlated functionals for reduced density …
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We apply reduced density-matrix functional theory to the parabolically confined quantum Hall droplet in the spin-frozen strong magnetic field regime. One-body reduced density matrix functional method performs remarkably well in obtaining…
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…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
A summary is presented of the properties of the coefficient matrices formed by expanding the two-body reduced density matrix in a complete set of two-electron wave functions. Calculating the relationship between the many electron wave…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
The restoration of particle number within Energy Density Functional theory is analyzed. It is shown that the standard method based on configuration mixing leads to a functional of both the projected and non-projected densities. As an…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
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…
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The possibility to use functionals of occupation numbers and natural orbitals for interacting fermions is discussed as an alternative to multi-reference energy density functional method. An illustration based on the two-level Lipkin model…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…