Related papers: QTPIE: Charge Transfer with Polarization Current E…
Our previously introduced QTPIE (charge transfer with polarization current equilibration) model (J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007)) is a fluctuating-charge model with correct asymptotic behavior. Unlike most…
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…
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.,…
Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
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…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simulations, charge-charge interactions in solution may become…
The split-charge equilibration method is extended to describe dissipative charge transfer similarly as the Drude model, whereby the generic frequency-dependent dielectric permitivitties or conductivities of dielectrics and metals can be…
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…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
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,…
In this work, the charge transfer fluctuation which was previously used for $pp$ collisions is proposed for relativistic heavy-ion collisions as a QGP probe. We propose the appearance of a local minimum at midrapidity for the charge…
In quantum Hall edge states and in other one-dimensional interacting systems, charge fractionalization can occur due to the fact that an injected charge pulse decomposes into eigenmodes propagating at different velocities. If the original…
The spectrum of an exactly solvable non-relativistic system of a charged particle interacting with a quantized electromagnetic mode is studied with various polarizations. Quasiparticle dispersion relations can be derived from the…
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…
In this study, we analyze the recently proposed charge transfer fluctuations within a finite pseudo-rapidity space. As the charge transfer fluctuation is a measure of the local charge correlation length, it is capable of detecting…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…