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A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
We study the convergence of a novel family of thermodynamically compatible schemes for hyperbolic systems (HTC schemes) in the framework of dissipative weak solutions, applied to the Euler equations of compressible gas dynamics. Two key…
In the first part of the paper, we propose and rigorously analyze a mixed finite element method for the approximation of the periodic strong solution to the fully nonlinear second-order Hamilton--Jacobi--Bellman equation with coefficients…
An approach based on splitting the reaction potential into a finite range part and a long range tail part to describe few-body scattering in the case of a Coulombic interaction is proposed. The solution to the Schr\"odinger equation for the…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
The processes of electron excitation, capture, and ionization were investigated in proton collisions with atomic hydrogen in the initial $n=1$ and $n=2$ states at impact energies from 1 to 300 keV. The theoretical analysis is based on the…
The energy losses at collisions of heavy multiplycharged ions with light atoms have been considered under circumstances the ion charge Z>>1 and the relative colliding velocity v>>1, so that Z~v=<c, where c - the light velocity (atomic units…
We present the analytical solution of the Tavis-Cummings (TC) model for more than one qubit inhomogeneously coupled to a single mode radiation field beyond the rotating-wave approximation (RWA). The significant advantage of the displaced…
An approximate method is proposed for the recovery of a compactly supported spherically-symmetric potential from the set of fixed-energy phase-shifts known for all angular momenta. The method reduces the inverse scattering problem to a…
We propose an efficient algorithm for the recently published electron/hole-transfer Dynamical-weighted State-averaged Constrained CASSCF (eDSC/hDSC) method studying charge transfer states and D$_1$-D$_0$ crossings for systems with odd…
This work describes a few-body dynamics method based on the Faddeev integral equations in momentum space for determining the total cross sections of fusion and breakup reactions with two- and three-body final channels in the continuum,…
For solving the $2\to 2,3$ three-body Coulomb scattering problem the Faddeev-Merkuriev integral equations in discrete Hilbert-space basis representation are considered. It is shown that as far as scattering amplitudes are considered the…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
We present a general approach for the solution of the three-body problem for a general interaction, and apply it to the case of the Coulomb interaction. This approach is exact, simple and fast. It makes use of integral equations derived…
We investigate the prospects of combining a standard momentum space approach for ultracold three-body scattering with efficient coordinate space schemes to solve the underlying two-body problem. In many of those schemes the two-body problem…
Electron transpiration cooling (ETC) can reduce aerothermal loads on sharp hypersonic leading edges, but its performance is governed by whether thermionically emitted electrons escape the hot surface or return as cathode-directed backflow.…
Absolute total cross sections for electron capture between slow, highly charged ions and alkali targets have been recently measured. It is found that these cross sections follow a scaling law with the projectile charge which is different…
We develop a boundary integral equation-based numerical method to solve for the electrostatic potential in two dimensions, inside a medium with piecewise constant conductivity, where the boundary condition is given by the complete electrode…