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We present a first-principles method for relaxing a material's geometry in an optically excited state. This method, based on the Bethe-Salpeter equation, consists of solving coupled equations for exciton wavefunctions and atomic…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
The issue of the quantitative analysis of time-resolved photoluminescence experiments is addressed by developing and describing two approaches for determination of unimolecular lifetime, bimolecular recombination coefficient, and…
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
It is of fundamental interest in controlling the light-matter interaction for a long time in the field of quantum information processing. However, usual excitation with the propagating photon can hardly excite a localized state of light…
Entanglement is one of the most fascinating features arising from quantum-mechanics and of great importance for quantum information science. Of particular interest are so-called hybrid-entangled states which have the intriguing property…
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP$^+$ provides a valuable test of density functionals, in…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
An atomic array coupled to a photonic crystal waveguide forms a strongly coupled quantum interface, exhibiting various intriguing collective features of quantum dynamics. Here we consider a homogeneous atomic array and theoretically…
A new mechanism is proposed for dissipatively preparing maximal Bell entangled state of two atoms in an optical cavity. This scheme integrates the spontaneous emission, the light shift of atoms in the presence of dispersive microwave field,…
Suppressing charge recombination is key for organic solar cells to become commercial reality. However, there is still no conclusive picture of how recombination losses are influenced by the complex nanoscale morphology. Here, new insight is…
The dynamic interplay between light and electric field control of charge states lies at the heart of developing multifunctional optoelectronic devices. While persistent photoconductivity (PPC) and gate-voltage (VG)-induced electron trapping…
Excitations of impurity complexes in semiconductors can not only provide a route to fill the terahertz gap in optical technologies, but can also connect local quantum bits to scale up solid-state quantum-computing devices. However, taking…
Quantum annealing has been demonstrated with superconducting qubits. Such a quantum annealer has been used to solve combinatorial optimization problems. Moreover, it serves as a quantum simulator for investigating the properties of quantum…
The mechanisms that determine spin relaxation times of localized electrons in impurity bands of n-type semiconductors are considered theoretically and compared with available experimental data. The relaxation time of the non-equilibrium…
The self-energy corrections to the hyperfine splitting is evaluated for higher excited states in hydrogenlike ions, using an expansion in the binding parameter Zalpha, where Z is the nuclear charge number, and alpha is the fine-structure…
Optomechanical arrays are a promising future platform for studies of transport, many-body dynamics, quantum control and topological effects in systems of coupled photon and phonon modes. We introduce disordered optomechanical arrays,…
We present two entanglement concentration protocols (ECPs) for arbitrary three-electron W state based on their charges and spins. Different from other ECPs, in both two ECPs, with the help of the electronic polarization beam splitter (PBS)…
The capture of photoexcited deep-band hot carriers, excited by photons with energies far above the bandgap, is of significant importance for photovoltaic and photoelectronic applications since it is directly related to the quantum…