Related papers: Efficient computational methods for rovibrational …
The collision cross sections (CCS), momentum transfer cross sections (MTCS), or scattering cross sections (SCS) of an electron neutral pair are important components for computing the electric conductivity of a plasma gas. Larger collision…
We calculate rovibrational energy levels of H$_2$O using a trapped-ion quantum computer. We first derive the qubit form of Watson's Hamiltonian, including the rovibrational coupling terms. In a second step, we employ a variant of the…
Energy correlators characterize the asymptotic energy flow in scattering events produced at colliders, from which the microscopic physics of the scattering can be deduced. This view of collisions is akin to analyses of the Cosmic Microwave…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
Rate coefficient for state-to-state rotational transitions in H+ collision with CS has been obtained using accurate quantum dynamical close-coupling calculations to interpret microwave astronomical observations. Accurate three dimensional…
The design and optimization of cryogenic propellant storage tanks for NASA's future space missions require fast and accurate predictions of long-term fluid behaviors. Computational fluid dynamics (CFD) techniques are high-fidelity but…
We demonstrate that a nonthermal distribution of particles described by a kappa distribution can be accurately approximated by a weighted sum of Maxwell-Boltzmann distributions. We apply this method to modeling collision processes in…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
The single-centre convergent close-coupling approach to ion-atom collisions has been extended to model collisions involving arbitrary multi-electron atoms and partially stripped ions. This is accomplished by generating a set of target…
Hydronium (H$_3$O$^+$) was first detected in 1986 in interstellar molecular clouds. It was reported in many galactic diffuse and dense regions, as well as in extragalactic sources. H$_3$O$^+$ plays a major role both in interstellar oxygen…
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…
In this paper, we present a method to generate state-resolved reaction cross sections in analytical form for rovibrational energy excitation and dissociation of a molecular gas. The method is applied to an ab initio database for the N2-N…
The effect of core excitation in the elastic scattering and breakup of a two-body halo nucleus on a stable target nucleus is studied. The structure of the weakly-bound projectile is described in the weak-coupling limit, assuming a…
In this paper we model low-lying states of atomic nuclei in the nucleon-pair approximation of the shell model, using three approaches to select collective nucleon pairs: the generalized seniority scheme, the conjugate gradient method, and…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We present an extension of the pair coupled cluster doubles (p-CCD) method to quasiparticles and apply it to the attractive pairing Hamiltonian. Near the transition point where number symmetry gets spontaneously broken, the proposed…
Stochastic computing (SC) is an emerging computing technique that promises high density, low power, and error tolerant solutions. In SC, values are encoded as unary bitstreams and SC arithmetic circuits operate on one or more bitstreams. In…
The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard…
Water (H$_2$O) is one of the most abundant molecules in the universe and is found in a wide variety of astrophysical environments. Rotational transitions in H$_2$O + H$_2$O collisions are important in modeling environments rich in water…
Core-excitation effects in the scattering of two-body halo nuclei have been investigated in previous works. In particular, these effects have been found to affect in a significant way the breakup cross sections of neutron-halo nuclei with a…