Related papers: Rigorous Formalization of Orbital Functionals: Add…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
In this paper we revisit the concept of conformality in the sense of Gauss in the context of octonions and Clifford algebras. We extend a characterization of conformality in terms of a system of partial differential equations and…
The main aim of this work is to relate integrability in QFT with a complete particle interpretation directly to the principle of causal localization, circumventing the standard method of finding sufficiently many conservation laws. Its…
The one-particle reduced density-matrix (1-RDM) functional theory is a promising alternative to density-functional theory (DFT) that uses the 1-RDM rather than the electronic density as a basic variable. However, long-standing challenges…
A central theme in current work in quantum information and quantum foundations is to see quantum mechanics as occupying one point in a space of possible theories, and to use this perspective to understand the special features and properties…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
For the tensor of coherences parametrization of a multiqubit density operator, we provide an explicit formulation of the corresponding unitary dynamics at infinitesimal level. The main advantage of this formalism (clearly reminiscent of the…
We give a complete solution to the local classification program of higher rank partially hyperbolic algebraic actions. We show $C^\infty$ local rigidity of abelian ergodic algebraic actions for symmetric space examples, twisted symmetric…
We introduce the notion of orbital L-functions for the space of binary cubic forms and investigate their analytic properties. We study their functional equations and residue formulas in some detail. Aside from the intrinsic interest,…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Dirac-Coulomb type differential equation and its solution relativistic exponential-type spinor orbitals are introduced. They provide a revised form for operator invariants, namely Dirac invariants, simplifying the treatment of the angular…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
One of the key challenges of quantum-chemical multi-configuration methods is the necessity to manually select orbitals for the active space. This selection requires both expertise and experience and can therefore impose severe limitations…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
This manuscript presents a novel approach to nonlinear system identification leveraging densely defined Liouville operators and a new "kernel" function that represents an integration functional over a reproducing kernel Hilbert space (RKHS)…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
We establish new results and introduce new methods in the theory of measurable orbit equivalence, using bounded cohomology of group representations. Our rigidity statements hold for a wide (uncountable) class of groups arising from negative…
We investigate partial functions and computability theory from within a constructive, univalent type theory. The focus is on placing computability into a larger mathematical context, rather than on a complete development of computability…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…