Related papers: The empirical equilibrium structure of diacetylene
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent…
Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark…
We present a new approach for predicting stable equilibrium shapes of crystalline islands on flat substrates, as commonly occur through solid-state dewetting of thin films. The new theory is a generalization of the widely used Winterbottom…
Homogeneous electron and nuclear gases are transformed to a localized trial density in absolute coordinates of the multi-component hamiltonian to determine the stability of forming bound states. Regions of stability were found both at the…
We develop theory for a flattened dipolar Bose-Einstein condensate (BEC) produced by harmonic confinement along one direction. The role of both short-ranged contact interactions and long-ranged dipole-dipole interactions (DDIs) is…
We investigate the alignment-dependent high-order harmonic spectrum generated from nonadiabatically aligned molecules around the first half rotational revival. It is found that the evolution of the molecular alignment is encoded in the…
The spectral density for vector vibrations in the f.c.c. lattice with force-constant disorder is analysed within the coherent potential approximation. The phase diagram showing the weak- and strong-scattering regimes is presented and…
Energy equipartition is appropriate only for nonrelativistic classical mechanics, but has only limited relevance for a relativistic theory such as classical electrodynamics. In this article, we discuss harmonic-oscillator thermal…
Cyclopentadiene (c-C5H6) is a cyclic pure hydrocarbon that was already detected astronomically towards the prototypical dark cloud TMC-1 (Cernicharo et al. 2021, Astron. Astrophys. 649, L15). However, accurate predictions of its rotational…
A symmetry preserving framework for the study of continuum Quantum Chromodynamics (QCD) is obtained from a truncated solution of the QCD equations of motion or QCD's Dyson-Schwinger equations (DSEs). A nonperturbative solution of the DSEs…
Motivated by the growing interest in accessing the spin structure of multi-boson processes and in measuring quantum entanglement at high energies, we study polarisation and spin-correlation coefficients in di-boson systems. We show that…
We study the analytic structure for the eigenvalues of the one-dimensional Dirac oscillator, by analytically continuing its frequency on the complex plane. A twofold Riemann surface is found, connecting the two states of a pair of particle…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
The finite-element approach to lattice field theory is both highly accurate (relative errors $\sim 1/N^2$, where $N$ is the number of lattice points) and exactly unitary (in the sense that canonical commutation relations are exactly…
The exact dynamics of the entanglement between two harmonic modes generated by an angular momentum coupling is examined. Such system arises when considering a particle in a rotating anisotropic harmonic trap or a charged particle in a fixed…
The equilibrium state of a system consisting of a large number of strongly interacting electrons can be characterized by its density operator. This gives a direct access to the ground-state energy or, at finite temperatures, to the free…
We use an information-theoretic measure of shape complexity known as configurational entropy (CE) to investigate numerically the remarkably long lifetimes of spherically-symmetric ``resonant oscillons'' in three-dimensional and of…
A new type of instability - electrokinetic instability - and an unusual transition to chaotic motion near a charge-selective surface was studied by numerical integration of the Nernst-Planck-Poisson-Stokes system and a weakly nonlinear…
To study asymptotic structures, we regularize Einstein's field equations by means of conformal transformations. The conformal factor is chosen so that it carries a dimensional scale that captures crucial asymptotic features. By choosing a…
Employing extensive quantum-chemical calculations at the DFT/B3LYP and MP2 level, a quartic force field of isolated N-methylacetamide is constructed. Taking into account 24 vibrational degrees of freedom, the model is employed to perform…