Abstract: We investigate four diatomic molecules containing transition metals using two variants of hybrid functionals. We compare global hybrid functionals that only partially counteract self-interaction to local hybrid functionals that are designed to be formally free from one-electron self-interaction. As d-orbitals are prone to be particularly strongly influenced by self-interaction errors,...

We report the first observation of trions (charged excitons), three-particle bound states consisting of one electron and two holes, in hole-doped carbon nanotubes at room temperature. When p-type dopants are added to carbon nanotube solutions, the photoluminescence and absorption peaks of the trions appear far below the E11 bright exciton peak, regardless of the dopant species. The unexpectedly...

Through the introduction of a new electron spin transport mechanism, a 2D donor electron spin quantum computer architecture is proposed. This design addresses major technical issues in the original Kane design, including spatial oscillations in the exchange coupling strength and cross-talk in gate control. It is also expected that the introduction of nonlocality in qubit interaction will signif...

Semilocal density functional approximations (DFAs) for the exchange-correlation energy suffer from self-interaction error, which is believed to be the cause of many of the failures of common DFAs, such as poor description of charge transfer and transition states of chemical reactions. The standard self-interaction correction (SIC) of Perdew and Zunger mends some of these failures but spoils suc...

Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange-correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the...

The electron relaxation times Tt and T2 have been measured by ESR pulse techniques in solutions of normal and perdeuterated (diphenyl)" in dimethoxyethane at various radical concentrations and temperatures. The results are discussed in terms of different relaxation mechanisms. The most important contribution to spin-lattice relaxation at high concentration is dipolar interaction with other radi...

Relatively low electron mobility has been thought to be a key factor that limits the overall photocatalytic performance of BiVO4, but the behavior of electrons has not been fully elucidated. We examine electron localization and transport in BiVO4 using hybrid density functional theory calculations. An excess electron is found to remain largely localized on one V atom. The predicted hopping barr...

The usage of work related mobile services is often very complex, affected by a multitude of intertwined factors including the technological, environmental and human. Understanding how to model the complexity of mobile work and particularly its mobile interaction would be beneficial in ensuring the success of mobile services in user’s longterm, goal-oriented usage. Previous attempts to evaluate ...

A model of the exchange interaction collectivized conduction electrons with magnetization in a deformed ferromagnet taking into account spin-orbit corrections is proposed. Under conditions inhomogeneous torsion distortion, electron spin domain oriented along vector. If current density vector orthogonal to axis, then average will be predominantly Keywords: interaction, transition metals, Wannier...