Related papers: On the Extended Hilbert Space in the theory of the…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Calculations of the ground state of inhomogeneous many-electron systems involve a solving of the Poisson equation for Coulomb potential and the Schroedinger equation for single-particle orbitals. Due to nonlinearity and complexity this set…
Extended phase space (EPS) formulation of quantum statistical mechanics treats the ordinary phase space coordinates on the same footing and thereby permits the definite the canonical momenta conjugate to these coordinates . The extended…
A non-Hermitian complex symmetric 2x2 matrix toy model is used to study projective Hilbert space structures in the vicinity of exceptional points (EPs). The bi-orthogonal eigenvectors of a diagonalizable matrix are Puiseux-expanded in terms…
We obtain a general concept of triplet of Hilbert spaces with closed (unbounded) embeddings instead of continuous (bounded) ones. The construction starts with a positive selfadjoint operator $H$, that is called the Hamiltonian of the…
We derive essential elements of quantum mechanics from a parametric structure extending that of traditional mathematical statistics. The basic setting is a set $\mathcal{A}$ of incompatible experiments, and a transformation group $G$ on the…
We derive and implement symmetry-projected Hartree-Fock-Bogoliubov (HFB) equations and apply them to the molecular electronic structure problem. All symmetries (particle number, spin, spatial, and complex conjugation) are deliberately…
Inspired by ER=EPR conjecture we present a mathematical tool providing a link between quantum entanglement and the geometry of spacetime. We start with the idea of operators in extended Hilbert space which, by definition, has no positive…
Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation…
We present a precise definition of extended homotopy quantum field theories and develop an orbifold construction for these theories when the target space is the classifying space of a finite group $G$, i.e. for $G$-equivariant topological…
The extended semantic realism (ESR) model recently worked out by one of the authors embodies the mathematical formalism of standard (Hilbert space) quantum mechanics in a noncontextual framework, reinterpreting quantum probabilities as…
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…
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…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
An algorithm for constructing a $J$-orthogonal basis of the extended Krylov subspace $\mathcal{K}_{r,s}=\operatorname{range}\{u,Hu, H^2u,$ $ \ldots, $ $H^{2r-1}u, H^{-1}u, H^{-2}u, \ldots, H^{-2s}u\},$ where $H \in \mathbb{R}^{2n \times…
Many-body Hilbert space is a functional vector space with the natural structure of an algebra, in which vector multiplication is ordinary multiplication of wave functions. This algebra is finite-dimensional, with exactly $N!^{d-1}$…
In theories with extended scalar sectors the lightest new scalar degree of freedom might be accessible at colliders. Going beyond simplified models, such a theory can be described in a gauge-invariant and agnostic way via an EFT with a…
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the…
In this note, we construct a distal expansion for the structure $(\mathbb{R}; +,<,H)$, where $H\subseteq \mathbb{R}$ is a dense $\mathbb{Q}$-vector space basis of $\mathbb{R}$ (a so-called Hamel basis). Our construction is also an expansion…
Antiferromagnetic and charge ordered Hartree-Fock solutions of the one-band Hubbard model with on-site and nearest-neighbor Coulomb repulsions are exactly mapped onto an auxiliary local Kohn-Sham (KS) problem within a density-functional…