Related papers: Fingerprints for spin-selection rules in the inter…
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example of the molecular switch azobenzene C$_{12}$H$_{10}$N$_{2}$…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
A classical microscopic theory of rovibrational motion at high angular momenta in symmetrical non-linear molecules AB$_2$ is derived within the framework of small oscillations near the stationary states of a rotating molecule. The…
We explore model electron dynamics of an atom scattering off a surface within the time-dependent complete active space self consistent field (TD-CASSCF) approximation. We focus especially on the scattering of a hydrogen atom and its…
To describe vibrationally mediated configuration changes of adsorbates on surfaces we have developed a new theory to calculate both reaction rates and pathways. The method uses the T-matrix to describe excitations of vibrational states by…
Highly symmetric magnetic environments have been suggested to stabilize the magnetic information stored in magnetic adatoms on a surface. Utilized as memory devices such systems are subjected to electron tunneling and external magnetic…
Coherent control of OH-free radicals interacting with the spin-triplet state of a DNA molecule is investigated. A model Hamiltonian for molecular spin singlet-triplet resonance is developed. We illustrate that the spin-triplet state in DNA…
A curved two dimensional electron gas with spin-orbit interactions due to the radial confinement asymmetry is considered. At certain relation between the spin-orbit coupling strength and curvature radius the tangential component of the…
In order to search for the magnetic ground state of surface nanostructures we extended first principles adiabatic spin dynamics to the case of fully relativistic electron scattering. Our method relies on a constrained density functional…
Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…
By applying a sudden perturbation to one of the components of a mixture of two quantum fluids, we explore the effect on the motion of the second component on a short time scale. By implementing perturbation theory, we prove that for short…
We investigate the magnetic properties of a range of low-dimensional ferromagnets using a combination of first-principles calculations and atomistic spin dynamics simulations. This approach allows us to evaluate the ground state and finite…
A key step towards building single molecule machines is to control the rotation of molecules and nanostructures step by step on a surface. Here, we used the tunneling electrons coming from the tip of a scanning tunneling microscope to…
Ultrafast magnetization dynamics driven by ultrashort pump lasers is typically explained by changes in electronic populations and scattering pathways of excited conduction electrons. This conventional approach overlooks the fundamental role…
Single atomic adsorbates on ultrathin insulating films provide a promising route toward bottom-up quantum architectures based on atomically identical yet individually addressable spin qubits on solid surfaces. A key challenge in engineering…
This study investigates spin squeezed states in nuclear magnetic resonance (NMR) quadrupolar systems with spins $I=3/2$ and $I=7/2$ at room temperature, taking into account the effects of relaxation on the dynamics. The origin of spin…
Inelastic neutron scattering experiments are performed on a nanoporous metal complex Cu-Trans-1,4-Cyclohexanedicarboxylic Acid (Cu-CHD) adsorbing O2 molecules to identify the spin model of the O2-based magnet realized in the host complex.…
Rydberg atoms in optical lattices and tweezers is now a well established platform for simulating quantum spin systems. However, the role of the atoms' spatial wavefunction has not been examined in detail experimentally. Here, we show a…
The dynamics of internal spin, electronic orbital, and nuclear motion states of atoms and molecules have preoccupied the atomic and molecular physics community for decades. Increasingly, such dynamics are being examined within many-body…
We analyze the interplay of spin-valley coupling, orbital physics and magnetic anisotropy taking place at single magnetic atoms adsorbed on semiconducting transition-metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se). Orbital selection…