Molecular fragmentation algorithms provide a powerful approach to extending electronic structure methods to very large systems. Here we present a method for including charge transfer between molecular fragments in the explicit polarization (X-Pol) fragment method for calculating potential energy surfaces. In the conventional X-Pol method, the total charge of each fragment is preserved, and char...

2014 The concept of electronic charge transfer is a convenient one to study the ionic contribution to the chemical binding in simple metallic alloys. In this paper we analyse several possible definitions of charge transfer. This leads us to introduce several reference alloy states, such that charge transfer is defined as the net difference between the charge of an atomic cell in the reference a...

On the basis of first-principles calculations, we demonstrate the potential application of silicene as a highly sensitive molecule sensor for NH3, NO, and NO2 molecules. NH3, NO and NO2 molecules chemically adsorb on silicene via strong chemical bonds. With distinct charge transfer from silicene to molecules, silicene and chemisorbed molecules form charge-transfer complexes. The adsorption ener...

An atomic version of the Millikan oil drop experiment is performed computationally. It is shown that for planar molecules, the atomic version of the Millikan experiment can be used to define an atomic partial charge that is free from charge flow contributions. We refer to this charge as the Millikan-Thomson (MT) charge. Since the MT charge is directly proportional to the atomic forces under a u...

A novel implementation of a charge based quantum computer is proposed. There is no charge transfer during calculation, therefore, uncontrollable entan-glement between qubits due to long-range Coulomb forces is suppressed. High-speed computation with 1ps per an operation looks as feasible. Almost all recent experimental realizations of quantum computation accomplished on several qubits and even ...

We present a short review of various experiments that measure charge transfer and charge transport in DNA. Some general comments are made on the possible connection between various ‘chemistry-style’ charge transfer experiments that probe fluorescence quenching and remote oxidative damage and ‘phys-style’ measurements that measure transport properties as defined typically in the solid-state. We ...

Charge and spin-orderings in the 1 4 -filled organic CT solids are of strong interest, especially in view of their possible relations to organic superconductivity. We show that the charge order (CO) in both 1D and 2D CT solids is of the ...1100... type, in contradiction to mean field prediction of ...1010... CO. We present detailed computations for metal-insulator and magnetic insulator-insulat...

A detailed numerical simulation of the free charge trsnrfer in overlapped gate charge-coupled devices (CCD) is presented. The transport dynamics are analyzed in terms of thermal diffusion, self-induced fields, and fringing fields under all the relevant electrodes and the interelectrode regions with time-varying gate potentials. The results of the charge trmwfer with clifferent clocking schemes ...