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For the first time, we develop in this paper the globally convergent convexification numerical method for a Coefficient Inverse Problem for the 3D Helmholtz equation for the case when the backscattering data are generated by a point source…
The S-wave model of electron-hydrogen scattering is evaluated using the convergent close-coupling method with an emphasis on scattering from excited states including an initial state from the target continuum. Convergence is found for…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
Following our previous work focussing on compounds containing up to 3 non-hydrogen atoms [\emph{J. Chem. Theory Comput.} {\bfseries 14} (2018) 4360--4379], we present here highly-accurate vertical transition energies obtained for 27…
Recently developed analytic approximation for the equation of state of fully ionized nonideal electron-ion plasma mixtures [Potekhin et al., Phys. Rev. E, 79, 016411 (2009); arXiv:0812.4344], which covers the transition between the weak and…
We present a saddlepoint approximation for ionization energy loss distributions, valid at arbitrary relativistic velocities of the incident particle 0<v/c<1, provided that ionizing collisions are still the dominant energy loss mechanism. We…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
The effectiveness of the hyperbolic relaxation method for solving the Einstein constraint equations numerically is studied here on a variety of compact orientable three-manifolds. Convergent numerical solutions are found using this method…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
We consider a quasilinear system of hyperbolic equations that describes plane one-dimensional non-relativistic oscillations of electrons in a cold plasma with allowance for electron-ion collisions. Accounting for collisions leads to the…
An exact solution of the energy shift in each quantum mechanical energy levels in a one dimensional symmetrical linear harmonic oscillator has been investigated. The solution we have used here is firstly derived by manipulating Schrodinger…
We use the now well known spin-unpolarized exchange-correlation energy E_{xc} of the uniform electron gas as the basic ``many-body'' input to determine the temperature T_q of a classical Coulomb fluid having the same correlation energy as…
In this paper we present an approach to approximate numerically the solution of coupled hyperbolic conservation laws. The coupling is achieved through a fixed interface, in which interface conditions are linking the traces of both sides.…
A new method of pseudo-state discretization is proposed for the method of continuum discretized coupled channels (CDCC) to deal with three-body breakup processes. We propose real- and complex-range Gaussian bases for the pseudo-state wave…
The inverse scattering problem of the three-dimensional Schroedinger equation is considered at fixed scattering energy with spherically symmetric potentials. The phase shifts determine the potential therefore a constructive scheme for…
Coherent Control techniques are computationally applied to cold (1mK < T < 1 K) and ultracold (T < 1 microK) Ne*(3s,3P2) + Ar(1S0) collisions. We show that by using various initial superpositions of the Ne*(3s,3P2) M = {-2,-1,0,1,2} Zeeman…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
We present the exact bright one-soliton and two-soliton solutions of the integrable three coupled nonlinear Schroedinger equations (3-CNLS) by using the Hirota method, and then obtain them for the general $N$-coupled nonlinear Schroedinger…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
An efficient implementation for approximate inclusion of the three-body operator arising in transcorrelated methods via exclusion of explicit three-body components (xTC) is presented and tested against results in the "HEAT" benchmark set…