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In a series of two articles, we propose a comprehensive mathematical framework for Coupled-Cluster-type methods. In this second part, we analyze the nonlinear equations of the single-reference Coupled-Cluster method using topological degree…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We consider the numerical approximation of a system of partial differential equations involving a nonlinear Schr\"odinger equation coupled with a hyperbolic conservation law. This system arises in models for the interaction of short and…
The Faddeev equation for three-body scattering at arbitrary energies is formulated in momentum space and directly solved in terms of momentum vectors without employing a partial wave decomposition. In its simplest form the Faddeev equation…
We apply a recently introduced model for an independent-atom-like calculation of ion-impact electron transfer and ionization cross sections to proton collisions from water, neon, and carbon clusters. The model is based on a geometrical…
Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energy from 1 keV to 6.5 MeV. A nonpertubative time-dependent close-coupling method is applied to…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
The numerical solution of the many-body problem of interacting electrons and ions is a key challenge in condensed matter physics, chemistry, and materials science. Traditional methods to solve the multi-component quantum Hamiltonian are…
For a symmetric bridge coupled to infinite leads, in the presence of a dipole-coupled external ac-field with harmonic mixing, we solve the Schr\"odinger equation in the time-domain using open boundary conditions as well as in the…
We study numerically collisions between protons and $H_2^+$ molecular ions at intermediate impact energies by using the Classical Trajectory Monte Carlo method (CTMC). Total and differential cross sections are computed. The results are…
The classical map hypernetted-chain (CHNC) method for interacting electrons uses a kinetic energy functional in the form of a classical-fluid temperature. Here we show that the CHNC generated two-body densities and pair-distribution…
Traditional close-coupling methods suppose an expansion of the total wave function in terms of inner stationary states of colliding subsystems. In the case of hadronic atoms, a similar expansion has to involve, \emph{inter alia}, low…
We have studied nonequilibrium dynamics of the one-dimensional Hubbard model using the generalized hydrodynamic theory. We mainly investigated the spatio-temporal profile of charge density, energy density and their currents using the…
We have studied electron correlations in the doped two-dimensional (2D) Hubbard model by using the coupled-cluster method (CCM) to investigate whether or not the method can be applied to correct the independent particle approximations…
We use an independent electron model with semi-classical approximation to electron dynamics to investigate differential cross sections for electron emission in fast collisions of protons with ammonia molecules. An effective potential model…
The absolute grand-total cross section (TCS) for electron scattering from pyridine, C$_{5}$H$_{5}$N, molecules has been measured at impact energies from 0.6 to 300 eV in the linear electron-transmission experiment. The obtained TCS energy…
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…
It is well known that multi-particle integral equations of collision theory, in general, are not compact. At the same time it has been shown that the motion of three and four particles is described with consistent integral equations. In…