Related papers: A unified theoretical framework for fluctuating-ch…
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…
Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effects in large-scale molecular simulations. However, these…
We have recently developed the QTPIE (charge transfer with polarization current equilibration) fluctuating-charge model, a new model with correct dissociation behavior for nonequilibrium geometries. The correct asymptotics originally came…
Fluctuating-charge models have been used to model polarization effects in molecular mechanics methods. However, they overestimate polarizabilities in large systems. Previous attempts to remedy this have been at the expense of forbidding…
Variable charge models (e.g., EEM, QEq, ES+) in reactive molecular dynamics simulations often inherently impose a global charge transfer between atoms (approximating each system as ideal metal). Consequently, most surface processes (e.g.,…
A new molecular dynamics model in which the point charges on atomic sites are allowed to fluctuate in response to the environment is developed and applied to water. The idea for treating charges as variables is based on the concept of…
Motivated by recent neutron scattering experiments on the cuprate superconductors, we present a phenomenological framework describing the dynamics of collective spin excitations coupled to charge/bond order fluctuations. Our quantum lattice…
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charge of electrode atoms are treated as additional degrees of freedom which evolve in time so as…
We consider a quantum battery modeled as a set of N independent two-level quantum systems driven by a time dependent classical source. Different figures of merit, such as stored energy, time of charging and energy quantum fluctuations…
Comparing proposed quantities to analyze charged particle fluctuations in heavy ion experiments we find the dispersion of the charges in a central rapidity box as best suited. Various energies and different nuclear sizes were considered in…
We review recent progresses in the theoretical description of correlation and quantum fluctuation phenomena in charge transport through single molecules, quantum dots, and quantum wires. A variety of physical phenomena is addressed,…
We investigate bias-driven non-equilibrium quantum phase transitions in a paradigmatic quantum-transport setup: an interacting quantum dot coupled to non-interacting metallic leads. Using the Random Phase Approximation, which is exact in…
Fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles, named QM/FQF{\mu} (J. Chem. Theory Comput. 2019, 15 2233-2245), is extended to the calculation of vertical excitation energies of solvated molecular…
The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy…
A theoretical interpretation of the recent experiments of Astafiev et. al. on the T_1-relaxation rate in Josephson Charge Qubits is proposed. The experimentally observed reproducible nonmonotonic dependence of T_1 on the splitting E_J of…
We study single-electron transport through a double quantum dot (DQD) monitored by a capacitively coupled quantum point-contact (QPC) electrometer. We derive the full counting statistics for the coupled DQD - QPC system and obtain the joint…
We discuss the properties of fluctuations of the electric charge in the vicinity of the chiral crossover transition within effective chiral models at finite temperature and vanishing net baryon density. The calculation includes…
We propose a two-dimensional time-reversal invariant system of essentially non-interacting electrons on a square lattice that exhibits configurations with fractional charges e/2. These are vortex-like topological defects in the dimerization…
We investigate the full counting statistics of charge transport in $U(1)$-symmetric random unitary circuits. We consider an initial mixed state prepared with a chemical potential imbalance between the left and right halves of the system,…
Comparing quantities to analyze charged fluctuations in heavy ion experiments the dispersion of the charges in a central rapidity box was found to be best suited. Various energies and different nuclear sizes are considered in an explicit…