Related papers: Nucleus-electron correlation revising molecular bo…
The angular correlation of the electrons in the neutrinoless double beta decay ($0\nu2\beta$) is calculated taking into account the nucleon recoil, the $S$ and $P$-waves for the electrons and the electron mass using a general Lorentz…
We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…
We present a novel energy-based localization procedure able to localize molecular orbitals into specific spatial regions. The method is applied to several cases including both conjugated and non-conjugated systems. The obtained localized…
We investigate the coupling of different quantum-embedding approaches with a third molecular-mechanics layer, which can be either polarizable or non-polarizable. In particular, such a coupling is discussed for the multilevel families of…
The Resonating Valence Bond theory of the chemical bond was introduced soon after the discovery of quantum mechanics and has contributed to explain the role of electron correlation within a particularly simple and intuitive approach where…
An attractive way to model nuclear quantum effects is to describe select nuclei quantum mechanically at the same level as the electrons. This non-Born-Oppenheimer (non-BO) method is known by many names including the nuclear-electronic…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
We show a relationship between elastic electron scattering observables and the elastic neutrino cross section that provides a straightforward determination of the latter from experimental data of the former and relates their uncertainties.…
The accurate description of nuclear quantum effects, such as zero-point energy, is important for modeling a wide range of chemical and biological processes. Within the nuclear-electronic orbital (NEO) approach, such effects are incorporated…
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is developed for describing molecular polaritons by…
In electronic structure calculations, the correlation energy is defined as the difference between the mean field and the exact solution of the non relativistic Schr\"odinger equation. Such an error in the different calculations is not…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
Continuum states of the Dirac equation are calculated numerically for the electrostatic field generated by the charge distribution of an atomic nucleus. The behavior of the wave functions of an incoming electron with a given asymptotic…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
We present a new approach for calculating electromagnetic excitation of nuclei as well as probabilities of emission and distributions of neutrons from decays of excited nuclear systems for ultrarelativistic, ultraperipheral heavy ion…
In this work, we provided a proof-of-principle of efficient production of maximally entangled states using charged quantum dots coupled to vibrational modes. The physical system consists of two pairs of quantum dots, each pair with a single…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
An electron localization measure was originally introduced to characterize chemical bond structures in molecules. Recently, a nucleon localization based on Hartree-Fock densities has been introduced to investigate $\alpha$-cluster…
Entanglement properties of $^4$He and $^6$He are investigated using nuclear many-body calculations, specifically the single-nucleon entanglement entropy, and the two-nucleon mutual information and negativity. Nuclear wavefunctions are…