Related papers: Calculations of the Exciton Coupling Elements Betw…
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), are computationally demanding and thus limited to moderate…
To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the pi-pi* transition in ethylene. The…
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…
We present a theory of highly excited interacting carriers confined in a semiconductor nanostructure, incorporating Auger coupling between excited states with different number of excitations. The Coulomb matrix elements connecting exciton,…
Calculating excited-state gradients and derivative couplings using time-dependent density functional theory (TDDFT) remains a computationally demanding task. An efficient variant, TDDFT with resolution of the identity and a minimal…
Charge transfer in a DNA duplex chain is studied by constructing a system with virtual electrodes connected at the ends of each DNA strand. The systeym is described by the tight-binding model and its transport is analyzed by the transfer…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
We study the electronic excitations near the charge-transfer gap in insulating CuO$_2$ planes, starting from a six-band model which includes $% p_\pi $ and $d_{xy}$ orbitals and Cu-O nearest-neighbor repulsion $U_{pd}$. While the low lying…
The effective DNA-DNA interaction force is calculated by computer simulations with explicit tetravalent counterions and monovalent salt. For overcharged DNA molecules, the interaction force shows a double-minimum structure. The positions…
Various properties of interlayer excitons in double-layer transition metal dichalcogenides quantum dots are analyzed using a low-energy effective Hamiltonian with Coulomb interaction. We solve the single-particle Hamiltonian with and…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
The optical spectra of CdSe nanocrystals up to 55 A in diameter are analyzed in a wide range of energies from the fine structure of the low-energy excitations to the so-called high-energy transitions. We apply a symmetry-based method in two…
We optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…
In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear…
The solution of the Bethe-Salpeter equation within the framework of many-body perturbation theory has turned out to be a benchmark for ab-initio calculations of optical properties of semiconductors and insulators. Commonly, however, the…
Relaxation processes following light excitation in semiconductors are key in materials-based quantum technology applications. These processes are broadly studied in atomically thin transition metal dichalcogenides (TMDs),…
Atomistically detailed computational studies of nanocrystals, such as those derived from the promising lead-halide perovskites, are challenging due to the large number of atoms and lack of symmetries to exploit. Here, focusing on…
A theory of charged excitons X- in a dilute 2D electron gas in a high magnetic field is presented. In contrast to previous calculations, three bound X- states (one singlet and two triplets) are found in a narrow and symmetric GaAs quantum…