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The prediction of electronic structure for strongly correlated molecules represents a promising application for near-term quantum computers. Significant attention has been paid to ground state wavefunctions, but excited states of molecules…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between 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…
We present a formulation of spin-conserving and spin-flip, hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
Total cross sections for electron capture are calculated for collisions of fast protons and alpha-particles with atomic hydrogen. The distorted- wave impulse approximation is applied over the energy range 10-1500 keV/u. State-selective…
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…
We present an analytic and numerical study of noise-assisted quantum exciton (electron) transfer (ET) in a bio-complex, consisting of an electron donor and acceptor (a dimer), modeled by interacting continuous electron bands of finite…
Efficient quantum-state detection is crucial for many precision control experiments, such as the ongoing effort to probe the electron's electric dipole moment using trapped molecular $^{232}\mathrm{ThF}^+$ ions at JILA. While quantum state…
The extension of mixed quantum/classical theory (MQCT) to describe collisional energy transfer is developed for symmetric-top-rotor + linear-rotor system type and is applied to $ \rm ND_3 + \rm D_2 $. State-to-state transition cross…
Although useful to extract excitation energies of states of double-excitation character in time-dependent density functional theory that are missing in the adiabatic approximation, the frequency-dependent kernel derived earlier [J. Chem.…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
Conical intersections constitute the conceptual bedrock of our working understanding of ultrafast, nonadiabatic processes within photochemistry (and photophysics). Accurate calculation of potential energy surfaces within the vicinity of…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
Molecular absorption and photo-electron spectra can be efficiently predicted with real-time time-dependent density-functional theory (TDDFT). We show here how these techniques can be easily extended to study time-resolved pump-probe…
The description of electronic exchange--correlation effects is of paramount importance for many applications in physics, chemistry, and beyond. In a recent Letter, Dornheim \textit{et al.} [\textit{Phys. Rev. Lett.}~\textbf{125}, 235001…
A direct measurement of the ground-state-to-ground-state electron-capture decay $Q$ ($Q_{\rm EC}$) value of $^{97}$Tc has been conducted employing the high resolving power phase-imaging ion-cyclotron-resonance technique with the double…
Energy level structure and direct light absorption in a cylindrical quantum dot, having thin falciform cross section, are studied within the framework of the adiabatic approximation. An analytical expression for the energy spectrum of the…
We present ultrafast transient absorption spectra of two oligofluorene derivatives in dilute solution. These spectra display clear vibronic structure, which we analyze rigorously using a time-dependent formalism of absorption to extract the…