We propose a novel method for calculating resonances in threebody Coulombic systems. The method is based on the solution of the set of Faddeev and Lippmann-Schwinger integral equations, which are designed for solving the three-body Coulomb problem. The resonances of the three-body system are defined as the complex-energy solutions of the homogeneous Faddeev integral equations. We show how the k...

Carrier distributions associated with point charges in silicon solved with quantum perturbation theory are used to determine Coulombic interactions between charged defects in the presence of carrier screening. The resulting interactions are used in kinetic lattice Monte Carlo (KLMC) simulations of point defect-mediated diffusion to study dopant redistribution and associated variations in carrie...

The effect of various dielectrics on charge mobility in single-layer graphene is investigated. By calculating the remote optical phonon scattering arising from the polar substrates, and combining it with their effect on Coulombic impurity scattering, a comprehensive picture of the effect of dielectrics on charge transport in graphene emerges. It is found that though highdielectrics can strongly...

The electronic structure of the metallic Ti2O3 and insulating phases has been investigated using a combination of the three-dimensional periodic shell model and the discrete-variational (DV)-Xa cluster method. Besides the effects of intersite repulsive nearest-neighbor electron-electron (d-d) Coulombic interaction and the spin-spin interaction by means of a generalized Hubbard Hamiltonian, the ...

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic d...

The inner-shell ionized states in matter are subject to Auger decay. Auger spectra are considered as fingerprint images of the atom where the inner-shell hole is created. About a decade ago, Cederbaum and coworkers [1] proposed a new mechanism of electronic decay where the environment plays a role. For an isolated atom or molecule with an innervalence vacancy, Auger decay is often energetically...

Cells tightly regulate their contents. Still, nonspecific Coulombic interactions between cationic molecules and anionic membrane components can lead to adventitious endocytosis. Here, we characterize this process in a natural system. To do so, we create variants of human pancreatic ribonuclease (RNase 1) that differ in net molecular charge. By conjugating a small-molecule latent fluorophore to ...

Abstract The interatomic Coulombic decay (ICD) is an efficient electronic process of systems embedded in environment. In ICD, the excess energy excited atom A efficiently utilized to ionize a neighboring B . quantum light, ensemble atoms form polaritonic states which can undergo ICD with Here we investigate impact light on and show that this strongly altered compared classical ICD. rate depends...