Related papers: Ab Initio Free Energy Surfaces for Coupled Ion-Ele…
This paper examines the transition from isotropic to anisotropic beam profiles in a linear focusing channel. Considering a high-intensity ion beam in space-charge dominated regime and large mismatched {\it RMS} beam size initially, observe…
A transfer matrix method is presented for solving the scattering problem for the quasi one-dimensional massless Dirac equation applied to graphene in the presence of an arbitrary inhomogeneous electric and perpendicular magnetic field. It…
Charge-transfer cold Yb$^+$ + Rb collision dynamics is investigated theoretically using high-level {\it ab initio} potential energy curves, dipole moment functions and nonadiabatic coupling matrix elements. Within the scalar-relativistic…
We give a general, physical description of ``induced-charge electro-osmosis'' (ICEO), the nonlinear electrokinetic slip at a polarizable surface, in the context of some new techniques for microfluidic pumping and mixing. ICEO generalizes…
We report results of a theoretical study on an adsorbate induced surface reconstruction. Hydrogen adsorption on a W(100) surface causes a switching transition in the symmetry of the displacements of the W atoms within the ordered c(2x2)…
Based on thermodynamic integration we introduce atoms in molecules (AIM) using the orbital-free framework of alchemical perturbation density functional theory (APDFT). Within APDFT, atomic energies and electron densities in molecules are…
Heterostructures made from topological and magnetic insulators promise to form excellent platforms for new electronic and spintronic functionalities mediated by interfacial effects. We report the results of a first-principles density…
Standard models of reaction kinetics in condensed materials rely on the Boltzmann-Gibbs distribution for the population of reactants at the top of the free energy barrier separating them from the products. While energy dissipation and…
We study the electromagnetically induced transparency (EIT) effect with two individually addressed four-level Rydberg atoms subjected to the interatomic van der Waals interaction. We derive an effectively atomic Raman transition model where…
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M $\mathrm{LiPF_6}$ in water and acetonitrile under uniform electric fields, we…
We present a generalized extension of the recently developed electron/hole-transfer Dynamically-weighted State-Averaged Constrained CASSCF (eDSC/hDSC) method to model charge transfer in the presence of spin-orbit coupling (SOC) for systems…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…
In this study, we examine the interactions of low- to intermediate-energy electrons (0$-$45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments, including C$^-$, O$^-$, S$^-$, and SO$^-$.…
Electron transfer (ET) across molecular chains including an impurity is studied based on a recently improved real-time path integral Monte Carlo (PIMC) approach [J. Chem. Phys. {\bf 121}, 12696 (2004)]. The reduced electronic dynamics is…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
The global potential energy surfaces of the first six singlet electronic states of CO$_2$, 1---3$^1/!A'$ and 1---3$^1/!A"$ are constructed using high level ab initio calculations. In linear molecule, they correspond to…
We investigate characteristic features of both non-interacting and interacting electrons in a M\"{o}bius strip, the simplest possible one-sided topological system, in presence of an Aharonov-Bohm flux $\phi$. Using Hartree-Fock mean field…
The two-dimensional Terry-Horton equation is shown to exhibit the Dimits shift when suitably modified to capture both the nonlinear enhancement of zonal/drift-wave interactions and the existence of residual Rosenbluth-Hinton states. This…
A solid ionic conductor with cation conductivity in the interelectrode region is studied. Due to their large size, the anions are considered fixed and form a homogeneous neutralizing electric background. The model can be used to describe…
In a previous paper [Phys.Rev.E 83, 051911] we have shown that the results of a quantum-mechanical calculation of electronic energy transfer (EET) over aggregates of coupled monomers can be described also by a model of interacting classical…