Related papers: Quantum dynamics of N-methylacetamide studied by t…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
We propose and theoretically analyze a novel approach to selectively excite molecular vibrational modes through structured fluid dynamics guided by generalized symmetry-based transformations of the Navier-Stokes equations. By encoding…
First we describe briefly an information-action method for the study of stochastic dynamics of hamiltonian systems perturbed by thermal noise and chaotic instability. It is shown that, for the ensemble of possible paths between two…
Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…
In quantum information processing, quantum cavities play an important role by providing the mechanisms to transfer information between atom qubits and photon qubits, or to couple single atoms with the optical modes of the cavity field. We…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
Perturbation theory in quantum mechanics studies how quantum systems interact with their environmental perturbations. Harmonic perturbation is a rare special case of time-dependent perturbations in which exact analysis exists. Some…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
In this article we present a novel semi-analytical approach to calculate first-order electron-vibration coupling constants within the framework of density functional theory. It combines analytical expressions for the first-order derivative…
In this work, we present the first derivation and implementation of analytic gradient methods for the computation of the atomic axial tensors (AATs) required for simulations of vibrational circular dichroism (VCD) spectra using…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We study the electronic transport through a spin-1 molecule in which mechanical stretching produces a magnetic anisotropy. In this type of device, a vibron mode along the stretching axis will couple naturally to the molecular spin. We…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…
$N \rightarrow \Delta$ transitions offer new possibilities for exploring the isovector component of the QCD quark angular momentum (AM) operator causing the $J^{u - d}$ flavor asymmetry in the nucleon. We extend the concept of QCD AM to…
We consider an oscillator model to describe qualitatively friction force for an atomic force mi-croscope (AFM) tip driven on a surface described by periodic potential. It is shown that average value of the friction force could be controlled…
We present classical and quantum mechanical descriptions of lattice dynamics, from the atomic to the continuum scale, using atomic scale symmetry modes and their constraint equations. This approach is demonstrated for a one-dimensional…
Turbulence is a complex physical process prevalent in modern physics, particularly in ionized environments like interstellar gas, where magnetic fields play a dynamic role. However, the precise influence of magnetic fields in such settings…
The quantum nonlinear dimer consisting of an electron shuttling between the two sites and in weak interaction with vibrations, is studied numerically under the application of a DC electric field. A field-induced resonance phenomenon between…
We describe how to treat the interaction of travelling electrons with localised vibrational modes in nanojunctions. We present a multichannel scattering technique which can be applied to calculate the transport properties for realistic…