Related papers: Dissociative electron attachment to the H2O molecu…
Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…
Dissociative electron attachment (DEA) to the HNC$_3$ is modeled theoretically using a first-principles approach. In HNC$_3$+$e^-$ collisions, there is a low-energy resonance, which has a repulsive character along the H+NC$_3$ coordinate…
Low energy electron attachment to mixed (H$_2$)$_x$/(O$_2$)$_y$ clusters and their deuterated analogues has been investigated for the first time. These experiments were carried out using liquid helium nanodroplets to form the clusters, and…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
We study the collective dissipative dynamics of dipoles modeled as harmonic oscillators coupled to 1-D electromagnetic reservoirs. The bosonic nature of the dipole oscillators as well as the reservoir modes allows an exact numerical…
In this paper, we discuss the dissociative electron attachment process in Formic Acid and Propyl Amine. These are molecules containing more than one functional group and have low symmetry (Cs group). We measured the kinetic energy and…
In this work we consider a numerically solvable model of a two-electron diatomic molecule to study a recently proposed approximation based on the density-functional theory of so-called strictly correlated electrons (SCE). We map out the…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
The $\Delta \text{NO}$ method for static correlation is combined with second-order M{\o}ller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions…
The temporal dynamics of double ionization of H2 has been investigated both experimentally and theoretically with few-cycle laser pulses. The main observables are the proton spectra associated to the H^+ + H^+ fragmentation channel. The…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Novel equations for the electric dipole polarizability $\alpha_{_{E1}}$ of low-lying excited states in atomic nuclei -- and the related $(-2)$ moment of the total photo-absorption cross section, $\sigma_{_{-2}}$ -- are inferred in terms of…
The hydroxyl radical, OH, is an important component of many natural and technological plasmas but there is little available information on processes involving its collisions with low-energy electrons. Low-energy electron collisions with OH…
The quasiparticle finite amplitude method based on the deformed relativistic Hartree-Bogoliubov theory in continuum has been developed for the noncharge-exchange multipole response. Taking neutron-rich magnesium isotopes as examples, the…
Binary mixtures of water with lower alcohols display non-linear phase behaviour upon mixing which are attributed to potential cluster formation at molecular level. Unravelling such elusive structures requires the investigation of…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
We present a study of multiphoton dissociative ionization from molecules. By solving the time-dependent Schr\"{o}dinger equation for H$_2^+$ and projecting the solution onto double continuum scattering states, we observe the correlated…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
A Hubbard-like model with SU(4) symmetry for electrons with two-fold orbital degeneracy is studied extensively. Exact solution in one dimension is derived by means of Bethe ansatz, where the sites are supposed to be occupied by at most two…