Related papers: Exactly solvable 1D model explains the low-energy …
We extend the quantum graph model for the protonated methane (CH5+) molecular ion, allowing for orientational degrees of freedom. This enables us to compute J>0 rovibrational states, and we present our results for J=0,1,2,3.
A full-dimensional \emph{ab initio} potential energy surface of spectroscopic quality is developed for the van-der-Waals complex of a methane molecule and an argon atom. Variational vibrational states are computed on this surface including…
The stretching and bending vibrations of methane are studied in the framework of a symmetry-adapted algebraic model. The model is based on the realization of the one-dimensional Morse potential in terms of a $U(2)$ algebra. For the 44…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
The methanol molecule is a sensitive probe of astrochemistry, astrophysics, and fundamental physics. The first-principles elucidation and prediction of its rotation-torsional-vibrational motions are enabled in this work by the computation…
We investigate the fragmentation dynamics of methane dication (CH$_4^{2+}$) produced in collisions with 50-MeV C$^{6+}$ ions using the COLTRIMS technique. The method provides complete three-dimensional momentum vectors of the charged…
A new nine-dimensional (9D), \textit{ab initio} electric dipole moment surface (DMS) of methane in its ground electronic state is presented. The DMS is computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in…
We develop a variational formalism in order to study the structure of low energy spectra of frustrated quantum spin systems. It is first applied to trial wavefunctions of ladders with one spin-1/2 on each site. We determine energy minima of…
In this article we describe the incoherent and coherent spin and charge dynamics of a single electron quantum dot. We use a stochastic master equation to model the state of the system, as inferred by an observer with access to only the…
A theoretical description of shell structure for charged particles in a harmonic trap is explored at strong coupling conditions of $\Gamma$ = 50 and 100. The theory is based on an extension of the hypernetted chain approximation to confined…
Exactly solvable models provide an opportunity to study different aspects of reduced quantum dynamics in detail. We consider the reduced dynamics of a single spin in finite XX and XY spin 1/2 chains. First we introduce a general expression…
Accurate numerical solution of the five-body Schrodinger equation is effected via variational Monte Carlo in a correlated quark model. The spectrum is assumed to exhibit a narrow resonance with strangeness S=+1. A fully antisymmetrized and…
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality…
We report the preparation of novel one-dimensional (1D) C60 nanostructures on rippled graphene. Through careful control of the subtle balance between the linear periodic potential of rippled graphene and the C60 surface mobility, we…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
The pseudo-SU(3) model is used to describe the low-energy spectra as well as $E2$ and $M1$ transition strengths in $^{158}$Gd. The Hamiltonian includes spherical single-particle energies, the quadrupole-quadrupole and proton and neutron…
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…