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Quantum state preparation through external control is fundamental to established methods in quantum information processing and in studies of dynamics. In this respect, excitons in semiconductor quantum dots (QDs) are of particular interest…
We present a dynamical simulation scheme to model the highly correlated excited state dynamics of linear polyenes. We apply it to investigate the internal conversion processes of carotenoids following their photoexcitation. We use the…
A typical goal of a quantum simulation is to find the energy levels and eigenstates of a given Hamiltonian. This can be realized by adiabatically varying the system control parameters to steer an initial eigenstate into the eigenstate of…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
The best available line list of OH [Brooke et al. (2016)] contains the high-quality line frequencies, yet the line intensities need refinement because the model function used to interpolate the RKR potential and to extrapolate it into the…
We address the nonadiabatic quantum dynamics of macrosystems with several coupled electronic states, taking into account the possibility of multi-state conical intersections. The general situation of an arbitrary number of states and…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
From known phase diagram regions of different model Hamiltonians describing strongly correlated systems we deduced new domains of the ground state phase diagram of the same model by an unitary transformation. Different types of extended…
Understanding how and to what magnitude solid-state qubits couple to metallic wires is crucial to the design of quantum systems such as quantum computers. Here, we investigate the coupling between a multi-level system, or qudit, and a…
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,…
The coupling of electronic and vibrational motion is studied by two canonical transformations namely normal coordinate transformation and momentum transformation on molecular Hamiltonian. It is shown that by these transformations we can…
Recent works have shown that the spectroscopic access to highly-excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that the transition state of the bond breaking HCN-HNC…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
A chiral-coupled atomic chain of two-level quantum emitters allows strong resonant dipole-dipole interactions, which enables significant collective couplings between every other emitters. We numerically obtain the steady-state phase diagram…
We investigate the entanglement in the ground state of systems comprising two and three qubits with random interactions. Since the Hamiltonians also contain deterministic one-body terms, by varying the interaction strength, one can…
We consider an implementation of the adiabatic spin dynamics approach in a tight-binding description of the electronic structure. The adiabatic approximation for spin-degrees of freedom assumes that the faster electronic degrees of freedom…
Motivated by neutral excitations in disordered electronic materials and systems of trapped ultracold particles with long-range interactions, we study energy-level statistics of quasiparticles with the power-law hopping Hamiltonian $\propto…
We study the system involving mutual interaction between three qubits and an oscillator within the ultrastrong coupling regime. We apply adiabatic approximation approach to explore two extreme regimes: (i) the oscillator's frequency is far…
We present an extensive comparative study of ground-state densities and pair distribution functions for electrons confined in two-dimensional parabolic quantum dots over a broad range of coupling strength and electron number. We first use…