Related papers: Spin-vibronic dynamics in open-shell systems beyon…
We present a framework for simulating the open dynamics of spin-boson systems by combining variational non-Gaussian states with a quantum trajectories approach. We apply this method to a generic spin-boson Hamiltonian that has both…
The connection between molecular vibrations and spin polarization in charge transport through molecular junctions is currently a topic of high interest, with important consequences for a variety of phenomena, such as chirality-induced spin…
We propose an approximate mapping of a molecular Hamiltonian to a Hamiltonian of qubits, which allows for high accuracy quantum chemistry calculations of vertical excitation energies of some molecules. The mapping is based on separating of…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
Experiments during the past two years have shown strong resonant photon-magnon coupling in microwave cavities, while coupling in the optical regime was demonstrated very recently for the first time. Unlike with microwaves, the coupling in…
The quantum dynamics of a spin chain interacting with multiple bosonic baths is described in a mixed Wigner-Heisenberg representation. The formalism is illustrated by simulating the time evolution of the reduced density matrix of two…
Conducting precise electronic-vibrational dynamics simulations of molecular systems poses significant challenges when dealing with realistic environments composed of numerous vibrational modes. Here, we introduce a technique for the…
Due to the spin-orbital coupling in a semiconductor quantum dot, a freely precessing electron spin produces a time-dependent charge density. This creates a sizeable electric field outside the dot, leading to promising applications in…
We derive the spin-atomic vibration interaction $V_{\rm SA}$ and the spin-flip Hamiltonian $V_{\rm SF}$ of a single atomic spin in a crystal field. We here apply the perturbation theory to a model with the spin-orbit interaction and the…
Magnetic molecules have played a central role in the development of magnetism and coordination chemistry and their study keeps leading innovation in cutting-edge scientific fields such as magnetic resonance, magnetism, spintronics, and…
Strongly interacting quantum many-body systems are fundamentally compelling and ubiquitous in science. However, their complexity generally prevents exact solutions of their dynamics. Precisely engineered ultracold atomic gases are emerging…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability…
Focusing on the efficient probe and manipulation of single-particle spin states, we investigate the coupled spin and orbital dynamics of a spin 1/2 particle in a harmonic potential subject to ultrastrong spin-orbit interaction and external…
Molecular spins are promising candidates for quantum information science, leveraging coherent electronic spin states for quantum sensing and computation. However, the practical application of these systems is hindered by electronic spin…
Spectroscopic measurements with low-temperature scanning tunneling microscopes have been used very successfully for studying not only individual atomic or molecular spins on surfaces but also complexly designed coupled systems. The symmetry…
We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange…
The chemical dynamics scene is the most important application of computer simulation. We show that electrons jump between potential holes of different depths (new molecular orbits, hybrid atomic orbits with different energies) under the…