Related papers: Resonance dynamics of DCO ($\widetilde{X}\,{}^2A'$…
Intermolecular dynamics of highly excited DCO (X^2A') is studied from a classical-quantum perspective using the effective spectroscopic Hamiltonian proposed recently by Trollch and Temps (Z. Phy. Chem. 215, 207 (2001)). This work focuses on…
We have been calculated the ground state charge densities and energies of noble gas atoms through a single time dependent quantum fluid Schr$\ddot{o}$dinger equation. By using imaginary - time, the Schr$\ddot{o}$dinger equation has been…
The systems with small binding energies and widely distributed in space bound-state wave functions are considered. Because the interaction potential is weak and rather localized compared to the characteristic sizes of wave functions of…
The advantage of using a Discrete Variable Representation (DVR) is that the Hamiltonian of two interacting particles can be constructed in a very simple form. However the DVR Hamiltonian is approximate and, as a consequence, the results…
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem. Phys., 148,…
We study the intramolecular vibrational energy redistribution (IVR) dynamics of an effective spectroscopic Hamiltonian describing the four coupled high frequency modes of CDBrClF. The IVR dynamics ensuing from nearly isoenergetic…
We investigated the effect of deuteration on the vibrational ground state of the hydrated hydroxide anion using a nine-dimensional quantum dynamical model for the case of J=0. The propagation of the nuclear wave function has been performed…
We investigate the resonance steps, spatiotemporal dynamics, and dynamical phase diagrams of the dc-driven diatomic Frenkel-Kontorova model. The complete resonance velocity spectrum is given. The diatomic effects result in each resonant…
We report the observation and analysis of spectra in part of the near-infrared spectrum of C$_2$H, originating in rotational levels in the ground and lowest two excited bending vibrational levels of the ground $\tilde{X}\,^2\Sigma^+$ state.…
Spatially structured dissipation organizes driven quantum matter beyond Hamiltonian control. We show that a dissipation gradient combined with a Stark-induced detuning ramp selects a nonlinear resonance slice in a two-dimensional…
Discrete variational methods show excellent performance in numerical simulations of mechanical systems. In this paper, we adapt discrete variational integrators for the case of mechanical systems with double-bracket dissipation. In…
We study resonant dipole-dipole coupling and the associated van der Waals energy shifts in Rydberg excited atomic rubidium and potassium and investigate F\"orster resonances between interspecies pair states. A comprehensive survey over…
We consider a model Hamiltonian for a dimer including all the electronic one- and two-body terms consistent with a single orbital per site, a free Einstein phonon term, and an electron-phonon coupling of the Holstein type. The bare…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}\,^4\Sigma^-$ electronic ground state. To give the correct electron spin splitting of the…
We investigate the formation of resonances in the P33 partial wave with the emphasis on possible emergence of dynamically generated quasi-bound states as a consequence of a strong $p$-wave pion attractive interaction in this partial wave,…
We study the dynamics of the space debris in regions corresponding to minor resonances; precisely, we consider the resonances 3:1, 3:2, 4:1, 4:3, 5:1, 5:2, 5:3, 5:4, where a j:l resonance (with j, l integers) means that the periods of…
Following the Dirac-Frenkel time-dependent variational principle, dynamics of a one-dimensional Holstein polaron is probed by employing the Davydov D2 Ansatz with two sets of variational parameters, one for each constituting particle in the…
We present a fault-tolerant quantum algorithm for implementing the Discrete Variable Representation (DVR) transformation, a technique widely used in simulations of quantum-mechanical Hamiltonians. DVR provides a diagonal representation of…
The discrete variable representation (DVR) basis is nearly optimal for numerically representing wave functions in nuclear physics: Suitable problems enjoy exponential convergence, yet the Hamiltonian remains sparse. We show that one can…