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We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Classical algorithms for predicting the equilibrium geometry of strongly correlated molecules require expensive wave function methods that become impractical already for few-atom systems. In this work, we introduce a variational quantum…
In the helium case of the classical Coulomb three-body problem in two dimensions with zero angular momentum, we develop a procedure to find periodic orbits applying two symbolic dynamics for one-dimensional and planar problems. A sequence…
In this paper, we suggest a new Heterogeneous Multiscale Method (HMM) for the Helmholtz equation with high contrast. The method is constructed for a setting as in Bouchitt\'e and Felbacq (C.R. Math. Acad. Sci. Paris 339(5):377--382, 2004),…
We make use of the Quantum Hamilton-Jacobi (QHJ) theory to investigate conditional quasi-solvability of the quantum symmetric top subject to combined electric fields (symmetric top pendulum). We derive the conditions of quasi-solvability of…
Quantum computers have long been expected to efficiently solve complex classical differential equations. Most digital, fault-tolerant approaches use Carleman linearization to map nonlinear systems to linear ones and then apply quantum…
The non-linear collision-induced breakage equation has significant applications in particulate processes. Two semi-analytical techniques, namely homotopy analysis method (HAM) and accelerated homotopy perturbation method (AHPM) are…
To approximate solutions of complex nonlinear partial differential equations remains a computational challenge, especially for sets of equations relevant in industry, such as Euler or Navier-Stokes equations. Even the most sophisticated…
In conventional spectral/finite element methods, the triangulation/quadrilateralization of the domain produces many interior edges which require additional DOF. What if we could directly use the original hull without going to…
The key difficulty in the modelling of large quantum coherent structures lies in keeping track of nonlocal, multipoint quantum correlations between their constituent parts. Here we consider a special case of such a system, a fractal quantum…
Several ultra-compact accurate wave functions in the form of generalized Hylleraas-Kinoshita functions and Guevara-Harris-Turbiner functions, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC), or,…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
The bootstrap method aims to solve problems by imposing constraints on the space of physical observables, which often follow from physical assumptions such as positivity and symmetry. Here, we employ a bootstrap approach to study…
In many time-harmonic electromagnetic wave problems, the considered geometry exhibits an axial symmetry. In this case, by exploiting a Fourier expansion along the azimuthal direction, fully three-dimensional (3D) calculations can be carried…
This is the full and extended version of the brief note arXiv:1908.00938. A nontrivially solvable 4-dimensional Hamiltonian system is applied to the problem of wave fronts and to the asymptotic theory of partial differential equations. The…
The Hartree-Fock-Bogoliubov approximation is very useful for treating both long- and short-range correlations in finite quantum fermion systems, but it must be extended in order to describe detailed spectroscopic properties. One problem is…
Based on a three-potential formalism we propose mathematically well-behaved Faddeev-type integral equations for the atomic three-body problem and descibe their solutions in Coulomb-Sturmian space representation. Although the system contains…
The hyperspherical harmonics (HH) provide a complete basis for the expansion of atomic wave functions, but even for two particles the number of harmonics for a given order is not trivial and, as the number of electrons increases, this…
We consider the planar three-body problem perturbed by a celestial body modeled as a time-dependent perturbation that decays in time. We assume that the motion of the celestial body is given and is unbounded with a non-zero asymptotic…
This paper proposes a novel higher-order multi-scale (HOMS) computational method, which is highly targeted for efficient, high-accuracy and low-computational-cost simulation of hygro-thermo-mechanical (H-T-M) coupling problems in…