A blob method for diffusion

As a counterpoint to classical stochastic particle methods for diffusion, we develop a deterministic particle method for linear and nonlinear diffusion. At first glance, deterministic particle methods are incompatible with diffusive partial differential equations since initial data given by sums of Dirac masses would be smoothed instantaneously: particles do not remain particles. Inspired by classical vortex blob methods, we introduce a nonlocal regularization of our velocity field that ensures particles do remain particles, and we apply this to develop a numerical blob method for a range of diffusive partial differential equations of Wasserstein gradient flow type, including the heat equation, the porous medium equation, the Fokker-Planck equation, the Keller-Segel equation, and its variants. Our choice of regularization is guided by the Wasserstein gradient flow structure, and the corresponding energy has a novel form, combining aspects of the well-known interaction and potential energies. In the presence of a confining drift or interaction potential, we prove that minimizers of the regularized energy exist and, as the regularization is removed, converge to the minimizers of the unregularized energy. We then restrict our attention to nonlinear diffusion of porous medium type with at least quadratic exponent. Under sufficient regularity assumptions, we prove that gradient flows of the regularized energies converge to solutions of the porous medium equation. As a corollary, we obtain convergence of our numerical blob method, again under sufficient regularity assumptions. We conclude by considering a range of numerical examples to demonstrate our method's rate of convergence to exact solutions and to illustrate key qualitative properties preserved by the method, including asymptotic behavior of the Fokker-Planck equation and critical mass of the two-dimensional Keller-Segel equation

How accurate is density functional theory at predicting dipole moments? An assessment using a new database of 200 benchmark values

Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the accuracy of modern density functionals for calculating dipole moments, we have developed a database of 200 benchmark dipole moments, using coupled cluster theory through triple excitations, extrapolated to the complete basis set limit. This new database is used to assess the performance of 88 popular or recently developed density functionals. The results suggest that double hybrid functionals perform the best, yielding dipole moments within about 3.6-4.5% regularized RMS error versus the reference values---which is not very different from the 4% regularized RMS error produced by coupled cluster singles and doubles. Many hybrid functionals also perform quite well, generating regularized RMS errors in the 5-6% range. Some functionals however exhibit large outliers and local functionals in general perform less well than hybrids or double hybrids.Comment: Added several double hybrid functionals, most of which turned out to be better than any functional from Rungs 1-4 of Jacob's ladder and are actually competitive with CCS

Semilocal momentum-space regularized chiral two-nucleon potentials up to fifth order

We introduce new semilocal two-nucleon potentials up to fifth order in the chiral expansion. We employ a simple regularization approach for the pion-exchange contributions which (i) maintains the long-range part of the interaction, (ii) is implemented in momentum space and (iii) can be straightforwardly applied to regularize many-body forces and current operators. We discuss in detail the two-nucleon contact interactions at fourth order and demonstrate that three terms out of fifteen used in previous calculations can be eliminated via suitably chosen unitary transformations. The removal of the redundant contact terms results in a drastic simplification of the fits to scattering data and leads to interactions which are much softer (i.e. more perturbative) than our recent semilocal coordinate-space regularized potentials. Using the pion-nucleon low-energy constants from matching pion-nucleon Roy-Steiner equations to chiral perturbation theory, we perform a comprehensive analysis of nucleon-nucleon scattering and the deuteron properties up to fifth chiral order and study the impact of the leading F-wave two-nucleon contact interactions which appear at sixth order. The resulting chiral potentials lead to an outstanding description of the proton-proton and neutron-proton scattering data from the self-consistent Granada-2013 database below the pion production threshold, which is significantly better than for any other chiral potential. For the first time, the chiral potentials match in precision and even outperform the available high-precision phenomenological potentials, while the number of adjustable parameters is, at the same time, reduced by about ~40%. Last but not least, we perform a detailed error analysis and, in particular, quantify for the first time the statistical uncertainties of the fourth- and the considered sixth-order contact interactions.Comment: 57 pages, 17 figures, 19 table

S-, P- and D-wave resonances in positronium-sodium and positronium-potassium scattering

Scattering of positronium (Ps) by sodium and potassium atoms has been investigated employing a three-Ps-state coupled-channel model with Ps(1s,2s,2p) states using a time-reversal-symmetric regularized electron-exchange model potential fitted to reproduce accurate theoretical results for PsNa and PsK binding energies. We find a narrow S-wave singlet resonance at 4.58 eV of width 0.002 eV in the Ps-Na system and at 4.77 eV of width 0.003 eV in the Ps-K system. Singlet P-wave resonances in both systems are found at 5.07 eV of width 0.3 eV. Singlet D-wave structures are found at 5.3 eV in both systems. We also report results for elastic and Ps-excitation cross sections for Ps scattering by Na and K.Comment: 9 pages, 5 figures, Accepted in Journal of Physics