Related papers: Complete Numerical Solution of the Temkin-Poet Thr…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…
We use the zero-range approximation to study a system of two identical bosons interacting resonantly with a third particle. The method is derived from effective field theory. It reduces the three-body problem to an integral equation which…
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
We report a complete implementation of the coupled-cluster method with single, double, and triple excitations (CCSDT) where tensor decompositions are used to reduce its scaling and overall computational costs. For the decomposition of the…
The elastic scattering, Stark transitions and Coulomb deexcitation of excited antiprotonic hydrogen atom in collisions with hydrogenic atom have been studied in the framework of the fully quantum-mechanical close-coupling method for the…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We investigate the convergence of coupled-cluster correlation energies and related quantities with respect to the employed basis set size for the uniform electron gas to gain a better understanding of the basis set incompleteness error. To…
In this paper we present Classical Trajectory Monte Carlo (CTMC) calculations for single and multiple electron ionization of Argon atoms and ions in the threshold region. We are able to recover the Wannier exponents a for the power-law…
Three different numerical techniques for solving a coupled channel Schroedinger equation are compared. This benchmark equation, which describes the collision between two ultracold atoms, consists of two channels, each containing the same…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
In two recent publications [Kov{\'a}cs, Larsson, and Mesforush, SIAM J. Numer. Anal. 49(6), 2407-2429, 2011] and [Furihata, et al., SIAM J. Numer. Anal. 56(2), 708-731, 2018], strong convergence of the semi-discrete and fully discrete…
This investigation is a rigorous theoretical study of the Single Differential Cross Section (SDCS) for the ionization of hydrogen in the 3s state by electron impact computed by means of the First-Born Approximation. The transition matrix…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
To follow up on the unexpectedly-good performance of several coupled-cluster models with approximate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys.…
We report a numerical study of the equation of state of crystalline body-centered-cubic (BCC) hydrogen, tackled with a variety of complementary many-body wave function methods. These include continuum stochastic techniques of fixed-node…
The collisional electron-impact line widths of the 3s-3p transitions in Li-like ions from B III to Ne VIII are calculated with the convergent close-coupling (CCC) method from the atomic collision theory. The elastic and inelastic…
We have used the convergent close-coupling method and a unitarized first-order many-body theory to calculate integral cross sections for elastic scattering and momentum transfer, for excitation of the 5d^2 ^1S, 6s6p^1P_1, 6s7p^1P_1,…
A method for solving few-body scattering equations is proposed and examined. The solution of the scattering equations at complex energies is analytically continued to get scattering T-matrix with real positive energy. Numerical examples…