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This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…

We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…

Assemblies of highly excited Rydberg atoms in an ultracold gas can be set into motion by a combination of van-der-Waals and resonant dipole-dipole interactions. Thereby, the collective electronic Rydberg state might change due to…

Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…

The rates and outcomes of virtually all photophysical and photochemical processes are determined by Conical Intersections. These are regions of degeneracy between electronic states on the nuclear landscape of molecules where electrons and…

We review a scheme for the systematic design of quantum control protocols based on shortcuts to adiabaticity in few-level quantum systems. The adiabatic dynamics is accelerated by introducing high-frequency modulations in the control…

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…

The effect of nuclear dynamics and conical intersections on electronic coherences is investigated employing a two-state, two-mode linear vibronic coupling model. Exact quantum dynamical calculations are performed using the…

Quantum geometrical molecular dynamics provides a quantum geometric picture for understanding reactive dynamics, especially excited-state conical intersection dynamics, and also a numerically exact method for strongly correlated…

The multi-channel Coulomb scattering problem in the adiabatic representation is considered. The non-adiabatic coupling matrix is assumed to have a non-zero asymptotic behavior at large internuclear separations. The asymptotic solutions at…

Recently it has been recognized that electronic conical intersections in molecular systems can be induced by laser light even in diatomics. As is known a direct consequence of these accidental degeneracies is the appearence of nonadiabatic…

In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…

Nonadiabatic dressed states of a quantum system interacting with an external electromagnetic field and the environment are presented. The relevant matrix elements within the specified states are found. A closed form expression of the…

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…

We propose a novel extension of the standard coupled-channels framework for heavy-ion reactions in order to analyze fusion reactions at deep subbarrier incident energies. This extension simulates a smooth transition between the diabatic…

Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…

The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Previous benchmarking work has demonstrated it to be highly…

The adiabatic approximation is a natural approach for the description of phenomena induced by low frequency laser radiation because the ratio of the laser frequency to the characteristic frequency of an atom or a molecule is a small…

Diffraction phenomena usually can be formulated in terms of a potential that induces the redistribution of a wave's momentum. Using an atomic Bose-Einstein condensate coupled to the orbitals of a state-selective optical lattice, we…

We simulate the dynamics of paramagnetic colloidal particles that are placed above a magnetic hexagonal pattern and exposed to an external field periodically changing its direction along a control loop. The conformation of three colloidal…