Related papers: QTPIE: Charge Transfer with Polarization Current E…
The Debye charging method is generalized to study the linear response properties of the asymmetric primitive model for electrolytes. Analytic results are obtained for the effective charge distributions of constituent ions inside the…
The first experimental demonstration of an adaptive quantum state estimation (AQSE) is reported. The strong consistency and asymptotic efficiency of AQSE have been mathematically proven [ A. Fujiwara J. Phys. A 39 12489 (2006)]. In this…
Electrostatics govern charge transfer and reactivity in materials. Yet, most foundation potentials (FPs) either do not explicitly model such interactions or pay a prohibitive scaling penalty to do so. Here, we introduce charge-equilibrated…
We calculate the optical conductivity in a clean system of quasiparticles coupled to charge-ordering collective modes. The absorption induced by these modes may produce an anomalous frequency and temperature dependence of low-energy optical…
A multiscale model based on the coupling of the multiconfigurational self-consistent field (MCSCF) method and the classical atomistic polarizable Fluctuating Charges (FQ) force field is presented. The resulting MCSCF/FQ approach is…
Inferring the directionality of interactions between cellular processes is a major challenge in systems biology. Time-lagged correlations allow to discriminate between alternative models, but they still rely on assumed underlying…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We use the equations of motion of non-interacting electrons in a one-dimensional system to numerically study different aspects of charge pumping. We study the effects of the pumping frequency, amplitude, band filling and finite bias on the…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
We present a systematic analysis and classification of several models of quantum batteries involving different combinations of two level systems and quantum harmonic oscillators. In particular, we study energy transfer processes from a…
Charge fractionalization is a possible emergent excitation in a low-dimensional system of interacting electrons. A known example is that of fractional charges in the fractional quantum Hall effect (FQHE) regime, which is a consequence of…
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these…
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…
We present a novel analysis method for measurements of polarization transferred in $A(\vec{e},e'\vec{N})$ experiments, which can be applied to other kinds of polarization measurements as well. In this method the polarization transfer…
We present the extension of the quantum/classical polarizable fluctuating charge model to the calculation of single residues of quadratic response functions, as required for the computational modeling of two-photon absorption…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to the…
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…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
Electron charge transport through a quantum point contact (QPC) driven by an asymmetric spin bias is studied. A large charge current is induced when the transmission coefficient of the QPC jumps from one integer plateau to the next.…