相关论文: Charge transfer excitations from excited state Har…
We study the dynamics of charge-transfer insulators after photo-excitation using the three-band Emery model and a nonequilibrium extension of Hartree-Fock+EDMFT and GW+EDMFT. While the equilibrium properties are accurately reproduced by the…
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…
Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been…
We study within the perturbative many-body $GW$ and Bethe-Salpeter approach the low lying singlet charge-transfer excitations in molecular donor-acceptor complexes associating benzene, naphtalene and anthracene derivatives with 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…
By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies…
We study within the many-body Green's function GW and Bethe-Salpeter approaches the neutral singlet excitations of the zinctetraphenylporphyrin and C70 fullerene donor-acceptor complex. The lowest transition is a charge-transfer excitation…
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions of excess energy and molecular quadrupole moments to the…
We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…
Data for inelastic processes due to hydrogen atom collisions with manganese and titanium are needed for accurate modeling of the corresponding spectra in late-type stars. In this work excitation and charge transfer in low-energy Mn+H and…
Low-energy inelastic collisions with neutral hydrogen atoms are important processes in stellar atmospheres, and a persistent source of uncertainty in non-LTE modelling of stellar spectra. We have calculated and studied excitation and charge…
Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons…
Recent work from our research group has demonstrated that symmetry-projected Hartree--Fock (HF) methods provide a compact representation of molecular ground state wavefunctions based on a superposition of non-orthogonal Slater determinants.…
Data for inelastic processes due to hydrogen atom collisions with iron are needed for accurate modelling of the iron spectrum in late-type stars. Excitation and charge transfer in low-energy Fe+H collisions is studied theoretically using a…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The junction of a scanning tunneling microscope (STM) operating in the tunneling regime was irradiated with femtosecond laser pulses. A photo-excited hot electron in the STM tip resonantly tunnels into an excited state of a single molecule…
Calculating charge transfer (CT) excitation energies with high accuracy and low computational cost is a challenging task. Kohn-Sham density functional theory (KS-DFT), due to its efficiency and accuracy, has achieved great success in…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
We present a flexible, automated, and basis-set insensitive domain-based charge-transfer (CT) decomposition framework that can be combined with any CI-type excited-state wavefunction. Our approach is not based on excited-state densities and…
Efficient charge separation in van der Waals (vdW) heterostructures is crucial for optimizing light harvesting and detection applications. However, precise control over the microscopic pathways governing ultrafast charge transfer remains an…