Related papers: Interstate Vibronic Coupling Constants Between Ele…
Vibronic coupling constants in the monoanionic, trianionic, and excited states of picene are evaluated from the total energy gradients using the density functional theory. Employing the calculated vibronic coupling constants in the excited…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-C6D5). The vibronic interactions, which…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…
We present a general two-dimensional model of conical intersection between metastable states that are vibronically coupled not only directly but also indirectly through a virtual electron in the autodetachment continuum. This model is used…
Quantum computing has the potential to transform simulations of quantum many-body problems at the heart of electronic structure theory. Efficient quantum algorithms to compute the eigenstates of fermionic Hamiltonians, such as quantum phase…
We study the generation of electronic ring currents in the presence of nonadiabatic coupling using circularly polarized light. For this, we introduce a solvable model consisting of an electron and a nucleus rotating around a common center…
It is known that ensembles of interacting oscillators or qubits can exhibit the phenomenon of quantum synchronization. In this work we consider a set of $N$ identical two-state systems that we call ``harmonic qubits'', because the kinetic…
We present an extension of the Hamiltonian of the two dimensional limit of the vibron model encompassing all possible interactions up to four-body operators. We apply this Hamiltonian to the modeling of the experimental bending spectrum of…
Precise knowledge of a quantum system's Hamiltonian is a critical pre-requisite for its use in many quantum information technologies. Here, we report a method for the precise characterization of the non-secular part of the excited-state…
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.…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Interaction of an electron system with a strong electromagnetic wave leads to rearrangement both the electron and vibrational energy spectra of a dissipative system. For instance, the optically coupled electron levels become split in the…
We investigate the impact of quantum vibronic coupling on the electronic properties of solid-state spin defects using stochastic methods and first principles molecular dynamics with a quantum thermostat. Focusing on the negatively charged…
Within the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
Orbital-lattice coupled excitation dynamics in orbitally degenerate correlated systems are examined. We present a theoretical framework, where both local vibronic excitations and superexchange-type inter-site interactions are dealt with on…