Related papers: Some new simplifications for general form of the o…
An iterative orbital interaction (iOI) approach is proposed to solve, in a bottom-up fashion, the self-consistent field problem in quantum chemistry. While it belongs grossly to the family of fragment-based quantum chemical methods, iOI is…
We provide the solution to the normal ordering problem for powers and exponentials of two classes of operators. The first one consists of boson strings and more generally homogeneous polynomials, while the second one treats operators linear…
Particle interactions are key elements of many dynamical systems. In the context of systems described by a Boltzmann equation, such interactions may be described by a collision integral, a multidimensional integral over the momentum-phase…
We introduce the concept of natural super-orbitals for many-body operators, defined as the eigenvectors of the one-body super-density matrix associated with a vectorized operator. We relate these objects to measures of non-Gaussianity of…
For a bi-partite quantum system defined in a finite dimensional Hilbert space we investigate in what sense entanglement change and interactions imply each other. For this purpose we introduce an entanglement operator, which is then shown to…
We construct a general theory of operator monotonicity and apply it to the Fr\"ohlich polaron hamiltonian. This general theory provides a consistent viewpoint of the Fr\"ohlich model.
We discuss how one calculates the coherent path integrals for locally interacting systems, where some inconsistencies with exact results have been reported previously. It is shown that the operator ordering subtlety that is hidden in the…
The general rational solution of the Yang-Baxter equation with the symmetry algebra sl(2) can be represented as the product of the simpler building blocks denoted as R-operators. The R-operators are constructed explicitly and have simple…
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…
Approximate solution of the ensemble representability problem for density operators of arbitrary order is obtained. This solution is closely related to the ``Q condition'' of A.J.Coleman. The representability conditions are formulated in…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
We study measurements of the unitary generalization of Pauli operators. First, an analytical (constructive) solution to the eigenproblem of these operators is presented. Next, in the case of two subsystems, the Schmidt form of the…
A connection between the Galois-theoretic approach to semi-abelian homology and the homological closure operators is established. In particular, a generalised Hopf formula for homology is obtained, allowing the choice of a new kind of…
We have derived orbital basis sets from scattering theory. They are expressed as polynomial approximations to the energy dependence of a set of partial waves, in quantized form. The corresponding matrices, as well as the Hamiltonian and…
We study two classes of radial integrals involving a product of bound and continuum one-electron states. Using a representation of the continuum part with an expansion on complex Gaussian Type Orbitals, such integrals can be performed…
We present a novel approach to study the ground state and elementary excitations in compounds where spins and orbitals are entangled by on-site relativistic spin-orbit interaction. The appropriate degrees of freedom are localized states…
This article introduces several new relations among related Hilbert space operators. In particular, we prove some L\"{o}ewner partial orderings among $T, |T|, \mathcal{R}T, \mathcal{I}T, |T|+|T^*|$ and many other related forms, as a new…
We use the geometry of the moment map to investigate properties of pure entangled states of composite quantum systems. The orbits of equally entangled states are mapped by the moment map on coadjoint orbits of local transformations (unitary…
Functionals that explicitly depend on occupied, unoccupied, or fractionally-occupied orbitals are rigorously formalized using Clifford algebras, and a variational principle is established that facilitates orbital (and occupation)…
Using the framework of operator or Calder\'on preconditioning, uniform preconditioners are constructed for elliptic operators discretized with continuous finite (or boundary) elements. The preconditioners are constructed as the composition…