Related papers: Quantum dynamics of N-methylacetamide studied by t…
We develop a simple continuum model to analyze the vibrational modes of a nanomechanical multi-element structure. In this model, arrays of sub-micron cantilevers located symmetrically on both sides of the central clamped-clamped nanobeam…
Periodically modulated nonlinear oscillators often display bistability of forced vibrations. This bistability can be used for new types of quantum measurements. They are based on switching between coexisting vibrational states. Since…
We study the contributions of off-resonant transitions to the dynamics of a system of N multilevel atoms sharing one excitation and interacting with the quantized vector electromagnetic field. The Rotating Wave Approximation significantly…
We have demonstrated a prototypical hybrid classical and quantum computational workflow for the quantification of protein-ligand interactions. The workflow combines the Density Matrix Embedding Theory (DMET) embedding procedure with the…
In the thermodynamics of nanoscopic systems the relation between classical and quantum mechanical description is of particular importance. To scrutinize this correspondence we study an anharmonic oscillator driven by a periodic external…
Data on density, $\rho$, speed of sound, $c$, and refractive index, $n_{\text{D}}$, of binary systems containing N,N-dimethylacetamide (DMA) + N-propylpropan-1-amine (DPA) or + butan-1-amine (BA) at 293.15 K, 298.15 K and 303.15 K, and +…
We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The instantaneous fluctuations in the frequencies of the O-H…
Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a fundamental study of the vibrational performance of the Ag nanowire (NW) is carried out. A comprehensive analysis of the quality (Q)-factor,…
We introduce a functional perturbative method for treating weakly nonlinear systems coupled with a quantum field bath. We demonstrate using this method to obtain the covariance matrix elements and the correlation functions of a quantum…
Triadic interactions are the fundamental mechanism of energy transfer in fluid flows. This work introduces bispectral mode decomposition as a direct means of educing flow structures that are associated with triadic interactions from…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
In this work we report a computational study of the vibrational features of four different nucleobases employing the divide-and-conquer semiclassical initial value representation molecular dynamics method. Calculations are performed on…
We use a perturbative approach to evaluate transition amplitudes corresponding to quantum friction, for a scalar model describing an atom which moves at a constant velocity, close to a material plane. In particular, we present results on…
We consider $N_a$ three-level atoms (or systems) interacting with a one-mode electromagnetic field in the dipolar and rotating wave approximations. The order of the quantum phase transitions is determined explicitly for each of the…
A combined approach that uses the vibrational self-consistent field (VSCF) and vibrational configuration interaction (VCI) method together with the semiclassical instanton theory was developed to study vibrational tunneling spectra of…
We introduce a non perturbative general approximation scheme (NGAS) that can handle interactions of any strength in quantum theory. This approach starts with an input Hamiltonian that can be solved exactly. The interaction effects are then…
We examine quantum decay of localized vibrations in anharmonic crystal lattice. The theory which describes two-phonon anharmonic relaxation can be applied both to local modes associated with substitutional impurity and to intrinsic local…
We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [J. Chem. Phys. 137, 154107 (2012)]. To properly describe…
We provide a general formula of quantum transfer that includes the non-adiabatic effect under periodic environmental modulation by using full counting statistics in Hilbert-Schmidt space. Applying the formula to an anharmonic junction model…
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…