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For accurate ab initio description of Rydberg excited states the study suggests generating the appropriate diffuse basis functions by a cheap variational optimization of virtual orbitals of the corresponding ion core. By following this…
Low sampling frequency challenges the exact identification of the continuous-time (CT) dynamical system from sampled data, even when its model is identifiable. The necessary and sufficient condition is proposed -- which is built from…
We generalize the optimized effective potential (OEP) formalism in the quantum electrodynamical density functional theory (QEDFT) to the case of continuous distribution of photon modes, and study its applicability to dissipative dynamics of…
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…
It is widely believed that an atom interacting with the electromagnetic field (with total initial energy well-below the ionization threshold) relaxes to its ground state while its excess energy is emitted as radiation. Hence, for large…
There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schr\"odinger equation for one electron in the environment of other…
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system. An important exact constraint for the construction of…
The correlated motion of a positron surrounded by electrons is a fundamental many-body problem. We approach this by modeling the momentum density of annihilating electron-positron pairs using the framework of reduced density matrices,…
In this paper we study Spectral Decomposition Theorem [1] and translate it to quantum language by means of the Wigner transform. We obtain a quantum version of Spectral Decomposition Theorem (QSDT) which enables us to achieve three distinct…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
This work introduces the use of the Koopman operator theory to generate approximate analytical solutions for the zonal harmonics problem of a satellite orbiting a non-spherical celestial body. Particularly, the solution proposed directly…
This paper proposes an original methodology to compute the regions of attraction in hyperbolic and polynomial nonlinear dynamical systems using the eigenfunctions of the discrete-time approximation of the Koopman operator given by the…
The optimized effective potential (OEP) method allows for calculation of the local, effective single particle potential of density functional theory for explicitly orbital-dependent approximations to the exchange-correlation energy…
New density functional theory approach based on a complete active space self-consistent field (CASSCF) reference function in Extended Koopmans' approximation is discussed. Recently, the number of generalizations of density functional theory…
We develop a method that can constrain any local exchange-correlation potential to preserve ba-sic exact conditions. Using the method of Lagrange multipliers, we calculate for each set of given Kohn-Sham orbitals, a constraint-preserving…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The determination of spectral properties from first principles can provide powerful connections between microscopic theoretical predictions and experimental data, but requires complex electronic-structure formulations that fall outside the…
Asymptotic iteration method (AIM) is used to find the exact analytical solutions of the one dimensional Klein-Gordon equation for the q-deformed Manning-Rosen potential with equal Lorentz vector and scalar potential. The bound state…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…