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For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
Binding processes are difficult to sample with molecular-dynamics (MD) simulations. In particular, the state space exploration is often incomplete. Evaluating the molecular interaction energy on a grid circumvents this problem but is…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
This work explores the intersection of quantum mechanics and curved spacetime by employing the Wigner formalism to investigate quantum systems in the vicinity of black holes. Specifically, we study the quantum dynamics of a probe particle…
Numerical modeling of strength and non-destructive testing of complex structures such as buildings, space rockets or oil reservoirs often involves calculations on extremely large grids. The modeling of elastic wave processes in solids…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
The electron kinetics in nanowire-based hot-carrier solar cells is studied, where both relaxation and extraction are considered concurrently. Our kinetics is formulated in the many-particle basis of the interacting system. Detailed…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
We study a nonlinear Schr\"odinger equation which arises as an effective single particle model in X-ray Free Electron Lasers (XFEL). This equation appears as a first-principles model for the beam-matter interactions that would take place in…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
A long-standing challenge in mixed quantum-classical trajectory simulations is the treatment of entanglement between the classical and quantal degrees of freedom. We present a novel approach which describes the emergence of entangled states…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
Devices exhibiting the integer quantum Hall effect can be modeled by one-electron Schroedinger operators describing the planar motion of an electron in a perpendicular, constant magnetic field, and under the influence of an electrostatic…
We theoretically show that intriguing features of coherent many-body physics can be observed in electron transport through a quantum dot (QD). We first derive a master equation based framework for electron transport in the Coulomb-blockade…
We study numerically the Coulomb interacting two-particle stationary states of the Schr\"odinger equation, where the particles are confined in a two-dimensional infinite square well. Inside the domain the particles are subjected to a…
Electron-electron interactions are responsible for a correction to the conductance of a diffusive metal, the "Altshuler-Aronov correction" $\delta G_{AA}$. Here we study the counterpart of this correction for a ballistic conductor, in which…
A challenge for molecular quantum dynamics (QD) calculations is the curse of dimensionality with respect to the nuclear degrees of freedom. A common approach that works especially well for fast reactive processes is to reduce the…
The numerical matrix Numerov algorithm is used to solve the stationary Schr\"odinger equation for central Coulomb potentials. An efficient approximation for accelerating the convergence is proposed. The Numerov method is error-prone if the…
The time-dependent Schrodinger equation of a many particle spin system consisting of an electron in a quantum dot interacting with the spins of the nuclei (N) in the dot due to hyperfine interaction is solved exactly for a given arbitrary…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…