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Lanthanide atoms and molecules are promising candidates for atomic data storage and quantum logic due to the long magnetic lifetime of their electron quantum states. Accessing these states through electrical transport requires the…
A molecular description for magic-number configurations of interacting electrons in a quantum dot in high magnetic fields developed by one of the authors has been elaborated for four, five and six electron dots. For four electrons, the…
General formulas describing the multiple scattering of electron by polyatomic molecules have been derived within the framework of the model of non-overlapping atomic potentials. These formulas are applied to different carbon molecules, both…
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
Inelastic losses are crucial to a quantitative analysis of x-ray absorption spectra. However, current treatments are semi-phenomenological in nature. Here a first-principles, many-pole generalization of the plasmon-pole model is developed…
Herein we show that non-resonant inelastic x-ray scattering involving an $s$ core level is a powerful spectroscopic method to characterize the excited states of transition metal compounds. The spherical charge distribution of the $s$ core…
While analytic calculations may give access to complex-valued electromagnetic field data which allow trivial access to envelope and phase information, the majority of numeric codes uses a real-valued represantation. This typically increases…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…
Measuring the Doppler broadening of the positron annihilation radiation or the angular correlation between the two annihilation gamma quanta reflects the momentum distribution of electrons seen by positrons in the material.Vacancy-type…
The so-called full non-local thermodynamic equilibrium (FNLTE) radiative transfer problem allows us to take into account not only deviations of the radiation field from the Planckian but also deviations of the densities and velocity…
The spectral properties of one exciton trapped in a self-assembled multi-layered quantum dot is obtained using a high precision variational numerical method. The exciton Hamiltonian includes the effect of the polarization charges, induced…
High-energy, local multiplet excitations of the d-electrons are revealed in our inelastic neutron scattering measurements on the prototype magnetic insulator NiO. These become allowed by the presence of both non-zero crystal field and…
As inelastic structures are ubiquitous in many engineering fields, a central task in computational mechanics is to develop accurate, robust and efficient tools for their analysis. Motivated by the poor performances exhibited by standard…
We introduce a general scheme to detect various multiparticle entanglement structures from global non-permutationally invariant observables. In particular, we derive bounds on the variance of non-permutationally invariant and collective…
Data from the inelastic scattering of electrons, and of intermediate energy protons and pions leading to ``stretched'' configuration 4- states near 19 MeV excitation in 16O as well as from charge exchange (p,n) scattering to an isobaric…
Unbiased stochastic sampling of the one- and two-body reduced density matrices is achieved in full configuration interaction quantum Monte Carlo with the introduction of a second, "replica" ensemble of walkers, whose population evolves in…
We analyze new JLAB data for inclusive electron scattering on various targets. Computed and measured total inclusive cross sections in the range $0.3\lesssim x\lesssim 0.95$ show on a logarithmic scale reasonable agreement for all targets.…
Electric fields represent an ideal means for controlling spins at the nanoscale and, more specifically, for manipulating protected degrees of freedom in multispin systems. Here we perform low-temperature magnetic far-IR spectroscopy on a…
Variation principle has been developed to calculate many-particle effects in crystals. Within the framework of quasi-particle concept the variation principle has been used to find one-electron states with taking into account of effects due…