Related papers: Vibrational response functions for multidimensiona…
Molecular vibrational spectroscopy with the scanning tunneling microscope is feasible but usually detects few vibrational modes. We harness sharp Yu-Shiba-Rusinov (YSR) states observed from molecules on a superconductor to significantly…
Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area…
Vibrational coherences in ultrafast pump-probe (PP) and 2D electronic spectroscopy (2DES) provide insight into the excited state dynamics of molecules. Femtosecond coherence spectra (FCS) and 2D beat maps yield information about…
The latest molecular data - potential energy curves and Rydberg$/$valence interactions - characterizing the super-excited electronic states of CO are reviewed, in order to provide inputs for the study of their fragmentation dynamics.…
Ultrafast photoinduced dynamics of electronic excitation in molecular dimers is drastically affected by the dynamic reorganization of inter- and intra- molecular nuclear configuration modeled by a quantized nuclear degree of freedom [Cina…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We present the fully general time-dependent multiconfiguration self-consistent-field method to describe the dynamics of a system consisting of arbitrary different kinds and numbers of interacting fermions and bosons. The total wave function…
In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective…
We calculated the dynamics of nuclear wave packets in coupled electron-vibration systems and their nonlinear optical responses. We found that the quantized nature of the vibrational modes is observed in pump-probe spectra particularly in…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
We propose a method to incorporate the coupling between shape and pairing collective degrees of freedom in the framework of the interacting boson model (IBM), based on the nuclear density functional theory. To account for pairing…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
The multilayer multiconfiguration time-dependent Hartree method is employed to study vibrationally coupled charge transport in models of single molecule junctions. To increase the efficiency of the simulation method, a representation of the…
This study focuses on extending the concept of weak signal enhancement from dynamical systems based on vibrational resonance of nonlinear systems, to non-smooth systems. A Van der Pol- Duffing oscillator with a one-sided barrier, subjected…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Dynamic surface effects in the isoscalar dipole modes of heavy nuclei are studied within a semiclassical model based on the solution of the Vlasov kinetic equation for finite Fermi systems with a moving surface. In order to clarify the role…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
Molecular electronics is a rapidly developing field focused on using molecules as the structural basis for electronic components. It is common in such devices for the system of interest to couple simultaneously to multiple environments.…
We investigate spin-dependent electron transfer in the presence of a Duschinskii rotation. In particular, we propagate dynamics for a two-level model system for which spin-orbit coupling introduces an interstate coupling of the form…
Amorphous solids tend to present an abundance of soft elastic modes, which diminish their transport properties, generate heterogeneities in their elastic response, and affect non-linear processes like thermal activation of plasticity. This…