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We study within the many-body Greens function $GW$ and Bethe-Salpeter formalisms the excitation energies of several coumarin dyes proposed as an efficient alternative to ruthenium complexes for dye-sensitized solar cells. Due to their internal donor-acceptor structure, these chromophores present low-lying excitations showing a strong intramolecular charge-transfer character. We show that combining $GW$ and Bethe-Salpeter calculations leads to charge-transfer excitation energies and oscillator strengths in excellent agreement with reference range-separated functional studies or coupled-cluster calculations. The present results confirm the ability of this family of approaches to describe accurately Frenkel and charge-transfer photo-excitations in both extended and finite size systems without any system-dependent adjustable parameter, paving the way to the study of dye-sensitized semiconducting surfaces.
We study within the many-body Greens function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are performed at th
We propose a new linearizable model for the nonlinear photocurrent-voltage characteristics of nanocrystalline TiO$_2$ dye sensitized solar cells based on first principles and report predicted values for fill factors. Upon renormalization diverse expe
In this research, the effect of Magnesium Fluoride (MgF2) Anti-Reflection (AR) layer was investigated in quantum dot sensitized solar cells (QDSCs). MgF2 nanoparticles with the dominant size of 20 nm were grown by a thermal evaporation method and a t
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy matrices
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave emph{et al.} (J. Chem.