Related papers: Pure Representability Problem and New Models of th…
New algebraic structure on electronic Fock space is studied in detail. This structure is defined in terms of a certain multiplication of many electron wave functions and has close interrelation with coupled cluster and similar approaches.…
In quasi-exactly solvable problems partial analytic solution (energy spectrum and associated wavefunctions) are obtained if some potential parameters are assigned specific values. We introduce a new class in which exact solutions are…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
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 numerically simulate the low-energy properties of interacting electrons in a random potential using the Hartree-Fock based exact diagonalization method. In particular, we investigate how the transport properties are influenced by the…
General properties of new models of the electronic Fock spaces based on the notion of (p,q)-sheaves are studied. Interrelation between simple sheaves and density operators is established. Explicit expressions for the transformed reduced…
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…
Based on the super-fermion representation of quantum kinetic equations we develop nonequilibrium, post-Hartree-Fock many-body perturbation theory for the current through a region of interacting electrons. We apply the theory to out of…
We construct a new class of representations of the canonical commutation relations, which generalizes previously known classes. We perturb the infinitesimal generator of the initial Fock representation (i.e. the free quantum field) by a…
The multilayer multiconfiguration time-dependent Hartree theory within second quantization representation of the Fock space is applied to study correlated electron transport in models of single-molecule junctions. Extending previous work,…
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…
In the present paper a new concept of representability is introduced, which can be applied to not total and also to intransitive relations (semiorders in particular). This idea tries to represent the orderings in the simplest manner,…
A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave…
A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…
The earlier treatments of Lorentz covariant harmonic oscillator have brought to light various difficulties, such as reconciling Lorentz symmetry with the full Fock space, and divergence issues with their functional representations. We…
This paper studies ways to represent an ordered topological vector space as a space of continuous functions, extending the classical representation theorems of Kadison and Schaefer. Particular emphasis is put on the class of semisimple…
The concept of localization in Fock space is extended to the study of the many particle excitation statistics of interacting electrons in a two dimensional quantum dot. In addition, a finite size scaling hypothesis for Fock space…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
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…