Related papers: Rigorous Formalization of Orbital Functionals: Add…
The orbit method is used to describe the centre of mass motion of the system of particles with fixed charge to mass ratio moving in homogeneous magnetic field and confined by harmonic potential. The nonlinear action of symmetry group on…
A representation theorem for non-semibounded Hermitian quadratic forms in terms of a (non-semibounded) self-adjoint operator is proven. The main assumptions are closability of the Hermitian quadratic form, the direct integral structure of…
In this paper we start from a basic notion of process, which we structure into two groupoids, one orthogonal and one symplectic. By introducing additional structure, we convert these groupoids into orthogonal and symplectic Clifford…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
This paper deals with a certain class of second-order conformally invariant operators acting on functions taking values in particular (finite-dimensional) irreducible representations of the orthogonal group. These operators can be seen as a…
We consider a Hilbert space that is a product of a finite number of Hilbert spaces and operators that are represented by "componental operators" acting on the Hilbert spaces that form the product space. We attribute operatorial properties…
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining weakly correlated part. The marginal amplitude is the…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
We present an implementation of time-dependent density-functional theory (TDDFT) in the linear response formalism enabling the calculation of low energy optical absorption spectra for large molecules and nanostructures. The method avoids…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
Differintegral methods, currently exploited in calculus, provide a fairly unexhausted source of tools to be applied to a wide class of problems involving the theory of special functions and not only. The use of integral transforms of Borel…
We present a novel approach to address the challenges of variable occupation numbers in direct optimization of density functional theory (DFT). By parameterizing both the eigenfunctions and the occupation matrix, our method minimizes the…
Density functional theory together with the Kohn-Sham scheme represent an efficient framework to recover the ground state density and energy of a many-body quantum system from an auxiliary ``non-interacting'' system (one-body with a local…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
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…
As countless examples show, it can be fruitful to study a sequence of complicated objects all at once via the formalism of generating functions. We apply this point of view to the homology and combinatorics of orbit configuration spaces:…
The most general operator product expansion in conformal field theory is obtained using the embedding space formalism and a new uplift for general quasi-primary operators. The uplift introduced here, based on quasi-primary operators with…
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
We analyze integral representation and $\Gamma$-convergence properties of functionals defined on \emph{piecewise rigid functions}, i.e., functions which are piecewise affine on a Caccioppoli partition where the derivative in each component…