Related papers: Spectroscopic Interpretation: The High Vibrations …
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
Classical polarizable approaches have become the gold standard for simulating complex systems and processes in the condensed phase. These methods describe intrinsically dissipative polarizable media, requiring a formal definition within the…
Using the effective rotational Hamiltonian method, we have conducted an analysis of the D218O ground and the first excited vibration state rotational energy levels. The analysis was based on the effective Hamiltonians represented in several…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We develop a quantum model for the dynamics of carrier injection in a band that presents a strong carrier-vibration coupling. This coupling modifies the spectral density of the band and can even create pseudo-gaps that sign the onset of…
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…
The study of topologically ordered states have given rise to a growing interest in symmetry protected states in quantum matter. Recently, this theory has been extended to quantum many body systems which demonstrate ordered states at low…
The Bohr Hamiltonian describing the collective motion of atomic nuclei is modified by allowing the mass to depend on the nuclear deformation. Exact analytical expressions are derived for spectra and wave functions in the case of a…
A model which combines the perturbative behavior of QCD with low energy phenomenology in a unified framework is developed. This is achieved by applying a similarity transformation to the QCD Hamiltonian which removes interactions between…
Following the first principles the analytic Born-Oppenheimer (BO) potential curve for the ground state $X^1\Sigma^+$ of the molecule ClF is proposed for whole range of internuclear distances $R \in [0,\infty)$. It is based on matching the…
We combine a conventional harmonic analysis of vibrations in a one-atomic model glass of soft spheres with a Voronoi-Delaunay geometrical analysis of the structure. ``Structure potentials'' (tetragonality, sphericity or perfectness) are…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
The mechanism of backbending is semi-phenomenologically investigated based on the hybridization of two rotational bands. These bands are defined by treating a model Hamiltonian describing two interacting subsystems: a set of particles…
The action of the quantum mechanical volume operator, introduced in connection with a symmetric representation of the three-body problem and recently recognized to play a fundamental role in discretized quantum gravity models, can be given…
A semiclassical model is used to investigate oscillations of atomic fermions in a combined magnetic trap and one dimensional optical lattice potential following axial displacement of the trap. The oscillations are shown to have a…
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…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…