Related papers: Quantitative wave function analysis for excited st…
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabatic states or adiabatic excited states. For complex systems,…
This contribution reports the study of a set of molecular electronic-structure reorganization representations related to light-induced electronic transitions, modeled in the framework of time-dependent density-functional response theory.…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
Photoactive iridium complexes are of broad interest due to their applications ranging from lighting to photocatalysis. However, the excited state property prediction of these complexes challenges ab initio methods such as time-dependent…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
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…
Atomistic electronic structure calculations are performed to study the coherent inter-dot couplings of the electronic states in a single InGaAs quantum dot molecule. The experimentally observed excitonic spectrum [12] is quantitatively…
We present a discussion of recent progress in excited-state-specific quantum chemistry and quantum Monte Carlo alongside a demonstration of how a combination of methods from these two fields can offer reliably accurate excited state…
A new dimensional scaling method for the calculation of excited states of multielectron atoms is introduced. By including the principle and orbital quantum numbers in the dimension parameter, we obtain an energy expression for excited…
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…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
Wavefunctions restricted to electron pair states are promising models for strongly-correlated systems. Specifically, the pair Coupled Cluster Doubles (pCCD) ansatz allows us to accurately describe bond dissociation processes and…
We investigate signatures of the excited-state quantum phase transition in the periodic dynamics of the Lipkin-Meshkov-Glick model and the Tavis-Cummings model. In the thermodynamic limit, expectation values of observables in eigenstates of…
The formation of bound electron-hole pairs, also called charge-transfer (CT) states, in organic-based photovoltaic devices is one of the dominant loss mechanisms hindering performance. While CT state dynamics following electron transfer…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
Fulfilling the potential of the colloidal semiconductor quantum dots (QDs) in electrically driven applications remains a challenge largely since operation of such devices involves charged QDs with drastically different photo-physical…
We derive a quantum master equation for an atom coupled to a heat bath represented by a charged particle many-body environment. In Born-Markov approximation, the influence of the plasma environment on the reduced system is described by the…
The stability of high vs. low spin states of transition metal complexes has been interpreted by ligand field theory, which is a perturbation theory of the electron-electron interaction. The present first principles calculation of a series…
Herein we show that non-resonant inelastic x-ray scattering involving an $s$ core level is a powerful spectroscopic method to characterize the excited states of transition metal compounds. The spherical charge distribution of the $s$ core…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…