Related papers: Constrained relativistic mean field approach with …
In nuclear physics, the relativistic mean-field theory describes the nucleus as a system of Dirac nucleons which interact via meson fields. In a static case and without nonlinear self-coupling of the $\sigma$ meson, the relativistic…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
We report a set of adiabatic potential energy surfaces (PESs) for diiodomethane, including the ground electronic state and all excited states accessible via single-photon absorption near 260 nm. Although constrained to four dimensions,…
We performed a diabatization of the mutually perturbed $1^1\Pi$ and $2^1\Pi$ states of KRb based on both electronic structure calculation and direct coupled-channel deperturbation analysis of experimental energies. The potential energy…
The discrete formulation of adiabatic quantum computing is compared with other search methods, classical and quantum, for random satisfiability (SAT) problems. With the number of steps growing only as the cube of the number of variables,…
We consider slowly evolving, i.e. ADIABATIC, operational regime within a transmission level (continental scale) natural gas pipeline system. This allows us to introduce a set of nodal equations of reduced complexity describing gas…
A high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
We formulate a hyperspherical approach within standard configuration interaction calculations aiming at a description of large-scale dynamics of $N$-particle system. The channel wave function and the adiabatic channel energy are determined…
We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for…
A variational basis set motivated by mean-field theory is utilized to describe the Bose-Einstein condensate within the adiabatic hyperspherical coordinate framework. The simplest single-orbital variant of this treatment reproduces many of…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
Using the Multi-Reference Configuration Interaction method, the adiabatic potential energy surfaces of Li3 are computed. The two lowest electronic states are bound and exhibit a conical intersection. By fitting the calculated potential…
Continuum or discrete polarizable models for the study of optoelectronic processes in embedded subsystems rely mostly on the restriction of the surrounding electronic dielectric response to its low frequency limit. Such a description hinges…
We study the adiabatic limit in the density matrix approach for a quantum system coupled to a weakly dissipative medium. The energy spectrum of the quantum model is supposed to be non-degenerate. In the absence of dissipation, the geometric…
Diabatic description of rotational bands provides a clear-cut picture for understanding the back-bending phenomena, where the internal structure of the yrast band changes dramatically as a function of angular momentum. A microscopic…
The ground X1{\Sigma}+ state potential energy curve (PEC) and dipole moment curve (DMC) of CO molecule have been revisited within the framework of the relativistic coupled-cluster approach, which incorporates non-perturbative single,…
We investigate a novel stochastic technique for the global optimization of complex potential energy surfaces (PES) that avoids the freezing problem of simulated annealing by allowing the dynamical process to tunnel energetically…
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (FP-LAPW) method. Several dissociation pathways are…
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…