Related papers: Attochemistry Regulation of Charge Migration
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
We describe a new modeling approach to develop a more quantitative understanding of the charge state distributions of the ions of various elements detected in situ during halo Coronal Mass Ejection (CME) events by the Advanced Composition…
Electron transport through disordered quasi one-dimensional quantum systems is studied. Decoherence is taken into account by a spatial distribution of virtual reservoirs, which represent local interactions of the conduction electrons with…
We present a quantum mechanical / molecular mechanics (QM/MM) to tackle chemical reactions with substantial molecular reorganization. For this, molecular dynamics simulations with smoothly switched interaction models are used to suggest…
The charge density wave (CDW) in solids is a collective ground state combining lattice distortions and charge ordering. It is defined by a complex order parameter with an amplitude and a phase. The amplitude and wavelength of the charge…
Charge density wave (CDW) states in solids bear an intimate connection to underlying fermiology. Modification of the latter by a suitable perturbation provides an attractive handle to unearth novel CDW states. Here, we combine extensive…
Understanding how the complex intermolecular- and nano-structure present in organic semiconductor donor-acceptor blends impacts charge carrier motion, interactions, and recombination behavior is a critical fundamental issue with a…
We investigate the translocation of rods with different charge distributions using hybrid Langevin Dynamics and Lattice Boltzmann (LD-LB) simulations. Electrostatic interactions are added to the system using the $P^3M$ algorithm to model…
We present a plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems. Following earlier work of Wu et al. Phys. Rev.…
We investigate the charge transfer characteristics of one and two excess charges in a DNA base-pair dimer using a model Hamiltonian approach. The electron part comprises diagonal and off-diagonal Coulomb matrix elements such a correlated…
The transfer of charge between different regions of a phase-coherent mesoscopic sample is investigated. Charge transfer from a side branch quantum dot into a ring changes the persistent current through a sequence of plateaus of diamagnetic…
A theoretical study of the structural and electronic properties of the chloride ion and water molecules in the first hydration shell is presented. The calculations are performed on an ensemble of configurations obtained from molecular…
In ordinary materials, electrons conduct both electricity and heat, where their charge-entropy relations observe the Mott formula and the Wiedemann-Franz law. In topological quantum materials, the transverse motion of relativistic electrons…
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…
Intermolecular charge-transfer is a highly important process in biology and energy-conversion applications where generated charges need to be transported over several moieties. However, its theoretical description is challenging since the…
A novel mesoscopic electron spectrometer allows for the probing of relaxation processes in quantum Hall edge channels. The device is composed of an emitter quantum dot that injects energy-resolved electrons into the channel closest to the…
In many strongly correlated electron systems, remarkable violation of the relaxation time approximation (RTA) is observed. The most famous example would be high-Tc superconductors (HTSCs), and similar anomalous transport phenomena have been…
We investigate the origin of asymmetry in various measured current-voltage (I-V) characteristics of molecules with no inherent spatial asymmetry, with particular focus on a recent break junction measurement. We argue that such asymmetry…
A nonequilibrium molecular dynamics computer simulation on microsegregated solutions of symmetrical diblock copolymers is reported. As the polymer concentration increases, the system undergoes phase transitions in the following order: body…
Magnetic switching of a single-molecule magnet (SMM) due to spin-polarized current is investigated theoretically. The charge transfer between the electrodes takes place via the lowest unoccupied molecular orbital (LUMO) of the SMM.…