Related papers: Current-induced forces for nonadiabatic molecular …
We study the motion (translational, vibrational, and rotational) of a diatomic impurity immersed in an electron liquid and exposed to electronic current. An approach based on the linear response time-dependent density functional theory…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
We investigate the influence of the Coulomb interaction on the adiabatic pumping current through quantum dots. Using nonequilibrium Green's functions techniques, we derive a general expression for the current based on the instantaneous…
Current-induced bond rupture is a fundamental process in nanoelectronic architectures such as molecular junctions and in scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is…
The current-induced resonant excitation of a magnetic vortex core is investigated by means of analytical and micromagnetic calculations. We find that the radius and the phase shift of the resonant motion are not correctly described by the…
Dispersion forces between neutral material bodies are due to fluctuations of the polarization of the bodies. For bodies in equilibrium these forces are often referred to as Casimir-Lifshitz forces. For bodies in relative motion, in addition…
We solve a set of selected exercises on rotational motion requiring a mechanical and thermodynamical analysis. When non-conservative forces or thermal effects are present, a complete study must use the first law of thermodynamics together…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
We present an efficient \textit{ab initio} algorithm for quantum dynamics simulations of interacting systems that is based on the conditional decomposition of the many-body wavefunction [Phys. Rev. Lett. 113, 083003 (2014)]. Starting with…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
The effect of nonconservative current-induced forces on the ions in a defect-free metallic nanowire is investigated using both steady-state calculations and dynamical simulations. Non-conservative forces were found to have a major influence…
Due to technological needs, nanoscale heat management, energy conversion and quantum thermodynamics have become key areas of research, putting heat pumps and nanomotors center stage. The treatment of these particular systems often requires…
We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…
We study all known and as yet unknown forces between two neutral atoms, modeled as three dimensional harmonic oscillators, arising from mutual influences mediated by an electromagnetic field but not from their direct interactions. We allow…
Thermal fluctuations in non-equilibrium steady states generically lead to power law decay of correlations for conserved quantities. Embedded bodies which constrain fluctuations in turn experience fluctuation induced forces. We compute these…
We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We…
An analytical expression for the current through a single level quantum dot for arbitrary strength of the on-site electron-electron interaction is derived beyond standard mean-field theory. By describing the localised states in terms of…
The Newtonian concept of force may be useful in some aspects of the dynamics of many-particle quantum systems such as fissioning nuclei. Following Ehrenfest's method, we show that the quantum kinetic force between parts of an extended…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…