Related papers: Extracting vibrational anharmonicities from short …
Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long lasting…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…
We study the dynamics of a dimer moving on a periodic one-dimensional substrate as a function of the initial kinetic energy at zero temperature. The aim is to describe, in a simplified picture, the microscopic dynamics of diatomic molecules…
Shortcuts to adiabaticity have been proposed to speed up the "slow" adiabatic transport of an atom or a wave packet of atoms. However, the freedom of the inverse engineering approach with appropriate boundary conditions provides thousands…
Coupling between molecules and vacuum photon fields inside an optical cavity has proven to be an effective way to engineer molecular properties, in particular reactivity. To ease the rationalization of cavity induced effects we introduce an…
In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…
High-order harmonic generation in polyatomic molecules generally involves multiple channels, each associated with a different orbital. Their unambiguous assignment remains a major challenge for high-harmonic spectroscopy. Here we present a…
Vibrational nonequilibrium effects in charge transport through single-molecule junctions are investigated. Focusing on molecular bridges with multiple electronic states, it is shown that electronic-vibrational coupling triggers a variety of…
In this work we demonstrate a practical prospect of using quantum annealers for simulation of molecular dynamics. A methodology developed for this goal, dubbed Quantum Differential Equations (QDE), is applied to propagate classical…
We propose an anharmonic oscillator driven by two periodic forces of different frequencies as a new time-dependent model for investigating quantum dissipative chaos. Our analysis is done in the frame of statistical ensemble of quantum…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Quantum process characterization is a fundamental task in quantum information processing, yet conventional methods, such as quantum process tomography, require prohibitive resources and lack scalability. Here, we introduce an efficient…
An approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imaginary time-based path integral (PI) simulation. Here the…
Inelastic effects in the Coulomb blockade and Kondo regimes of electron transport through molecular junctions are considered within a simple nonequilibrium equation-of-motion (EOM) approach. The scheme is self-consistent, and can…
Vortices are known to play a key role in the dynamics of the quantum trajectories defined within the framework of the de Broglie-Bohm formalism of quantum mechanics. It has been rigourously proved that the motion of a vortex in the…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
The path integral approach offers not only an exact expression for the non- equilibrium dynamics of dissipative quantum systems, but is also a convenient starting point for perturbative treatments. An alternative way to explore the…
We study the dissociation dynamics of a diatomic molecule, modeled as a Morse oscillator, coupled to an optical cavity. In both classical and quantum dynamics simulations, a marked suppression of the dissociation probability is observed for…