Related papers: Optimized norm-conserving Vanderbilt pseudopotenti…
Background: Elastic scattering is probably the main event in the interactions of nucleons with nuclei. Even if this process has been extensively studied in the last years, a consistent description, i.e. starting from microscopic two- and…
We study ultracold fermionic atoms trapped in an optical lattice with harmonic confinement by combining the real-space dynamical mean-field theory with a two-site impurity solver. By calculating the local particle density and the pair…
In this paper, we develop a provably energy stable and conservative discontinuous spectral element method for the shifted wave equation in second order form. The proposed method combines the advantages and central ideas of very successful…
In this study, a family of second order process based modified Patankar Runge-Kutta schemes is proposed with both the mass and mole maintained in balance while preserving the positivity of density and pressure with the time step determined…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
The doubly nonnegative (DNN) cone, being the set of all positive semidefinite matrices whose elements are nonnegative, is a popular approximation of the computationally intractable completely positive cone. The major difficulty for…
We present a method to project a hypercube of arbitrary dimension on the plane, in such a way as to preserve, as well as possible, the distribution of distances between vertices. The method relies on a Montecarlo optimization procedure that…
We present a comprehensive study of the resolution and stability properties of sparse promoting optimization theories applied to narrow band array imaging of localized scatterers. We consider homogeneous and heterogeneous media, and…
This work proposes a method for model reduction of finite-volume models that guarantees the resulting reduced-order model is conservative, thereby preserving the structure intrinsic to finite-volume discretizations. The proposed…
Microscopic optical potentials for nucleon-nucleus (NA) scattering obtained from the full folding of the effective g matrices, solutions of the Bruckner-Bethe-Goldstone equation, with the densities of the target, are applied to the case of…
Many problems in geometric optics or convex geometry can be recast as optimal transport problems: this includes the far-field reflector problem, Alexandrov's curvature prescription problem, etc. A popular way to solve these problems…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
This study is grounded in the concept of spatial symmetry, which allows two co-phase RF sources to jointly radiate harmonic electromagnetic (EM) waves, even in presence of electromagnetic couplings between them. The superposition law is…
In this work, we propose a nonlinear stabilization technique for scalar conservation laws with implicit time stepping. The method relies on an artificial diffusion method, based on a graph-Laplacian operator. It is nonlinear, since it…
This paper suggests two novel ideas to develop new proximal variable-metric methods for solving a class of composite convex optimization problems. The first idea is a new parameterization of the optimality condition which allows us to…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
We develop a general framework for numerically solving differential equations while preserving invariants. As in standard projection methods, we project an arbitrary base integrator onto an invariant-preserving manifold, however, our method…
We take an additional step towards the optimization of the novel finite-range pseudopotential at constrained Hartree-Fock-Bogolyubov level and implement an optimization procedure within an axial code using harmonic oscillator basis. We…
The present paper generalizes preceding papers of the author and opens a cycle of works concerning the general posing and solution in analytic form of the quantum-mechanical inverse scattering problem (for a given partial channel) in a…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…