Related papers: Spectroscopic Interpretation: The High Vibrations …
We describe an explicit mechanism for the emergence of a dynamical holographic bulk from the structure of entanglement in a quantum state. We start with a generic system in complete isolation, assuming it has a classical limit involving…
Considerable insights can be obtained regarding the nature of highly excited states by computing the eigenbasis expectation values of the resonance operators associated with an effective spectroscopic Hamiltonian. The expectation values are…
We study "the Caged Anisotropic Harmonic Oscillator", which is a new example of a superintegrable, or accidentally degenerate Hamiltonian. The potential is that of the harmonic oscillator with rational frequency ratio (l:m:n), but…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
The DC thermoelectric conductivities of holographic systems in which translational symmetry is broken can be efficiently computed in terms of the near-horizon data of the dual black hole. By calculating the frequency dependent…
The algebraic molecular model is used in $^{12}$C to construct densities and transition densities connecting low-lying states of the rotovibrational spectrum, first and foremost those belonging to the rotational bands based on the ground…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…
Carbon tetrachloride (CCl$_4$) is one of the simplest compounds having a translationally stable monoclinic phase while exhibiting a rich rotational dynamics below 226 K. Recent nuclear quadrupolar resonance (NQR) experiments revealed that…
We develop the coherent state representation of lattice vibrations to describe their interactions with charge carriers. In direct analogy to quantum optics, the coherent state representation leads from quantized lattice vibrations (phonons)…
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…
The superintegrability of a rational harmonic oscillator (non-central harmonic oscillator with rational ratio of frequencies) with non-linear "centrifugal" terms is studied. In the first part, the system is directly studied in the Euclidean…
We show that the classical mechanics of an algebraic model are implied by its quantizations. An algebraic model is defined, and the corresponding classical and quantum realizations are given in terms of a spectrum generating algebra.…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
We investigate the entanglement between electronic and vibrational degrees of freedom produced by a vibronic coupling in a molecular system described in the Born-Oppenheimer approximation. Entanglement in a pure state of the Hilbert space…
Three exactly solvable Hamiltonians of complex structure are studied in the framework of a semi-classical approach. The quantized trajectories for intrinsic coordinates correspond to energies which may be classified in collective bands. For…
The classical and quantum dynamics of the noncanonically coupled oscillators is considered. It is shown that though the classical dynamics is well--defined for both harmonic and anharmonic oscillators, the quantum one is well--defined in…
Denavit and Hartenberg-based methods, such as Cardan, Fick, and Euler angles, describe the position and orientation of an end-effector in three-dimensional (3D) space. However, these methods have a significant drawback as they impose a…
We study a quantum impurity possessing both translational and internal rotational degrees of freedom interacting with a bosonic bath. Such a system corresponds to a `rotating polaron', which can be used to model, e.g., a rotating molecule…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…