相关论文: Improved generalized gradient approximation for po…
A model-potential approach to calculating positron-molecule binding energies and annihilation rates is developed. Unlike existing ab initio calculations, which have mostly been applied to strongly polar molecules, the present methodology…
Annihilation spectra are presented for aromatic and heterocyclic ring molecules resolved as a function of incident positron energy using a trap-based positron beam. Comparisons with the vibrational mode spectra yield positron-molecule…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
A key feature of ground states of gapped local 1D Hamiltonians is their relatively low entanglement --- they are well approximated by matrix product states (MPS) with bond dimension scaling polynomially in the length $N$ of the chain, while…
Positronium annihilation amplitudes that are computed by assuming a factorization approximation with on-shell intermediate leptons do not exhibit good analytical behaviour. Using dispersion techniques, we find new contributions that…
In this paper, we relate the framework of mod-$\phi$ convergence to the construction of approximation schemes for lattice-distributed random variables. The point of view taken here is that of Fourier analysis in the Wiener algebra, allowing…
Building on the successes of local kernel methods for approximating the solutions to partial differential equations (PDE) and the evaluation of definite integrals (quadrature/cubature), a local estimate of the error in such approximations…
We provide the first finite-particle convergence rate for Stein variational gradient descent (SVGD), a popular algorithm for approximating a probability distribution with a collection of particles. Specifically, whenever the target…
The relationship between mappings of sets and renormalization group transformations is established, and renormalization group invariants of such mappings are found. These results are valid both for continuous and discrete mappings and for…
The present status of theoretical and experimental investigations of the decay rate of a positronium is considered. The increasing interest to this problem has been caused by the disagreement of the calculated value of $\Gamma_3 (o-Ps)$ and…
We present a method to calculate the electronic charge density of periodic solids in the GW approximation, using the space-time method. We investigate for the examples of silicon and germanium to what extent the GW approximation is…
Motivated by conforming finite element methods for elliptic problems of second order, we analyze the approximation of the gradient of a target function by continuous piecewise polynomial functions over a simplicial mesh. The main result is…
We use Stein's method to obtain bounds on the rate of convergence for a class of statistics in geometric probability obtained as a sum of contributions from Poisson points which are exponentially stabilizing, i.e. locally determined in a…
We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…
We consider a generalization of the classifier-based density-ratio estimation task to a quasiprobabilistic setting where probability densities can be negative. The problem with most loss functions used for this task is that they implicitly…
The annihilation of non-relativistic dark matter particles at tree level can be strongly enhanced by the radiation of an additional gauge boson. This is particularly true for the helicity-suppressed annihilation of Majorana particles, like…
In this work, we generalized and unified recent two completely different works of Jascha \cite{sohl2014fast} and Lee \cite{lee2012proximal} respectively into one by proposing the \textbf{prox}imal s\textbf{to}chastic \textbf{N}ewton-type…
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through the pseudopotential. We discuss the accuracy and…
Using the analytic, global solution for the rigidly rotating disc of dust as a starting point, an iteration scheme is presented for the calculation of an arbitrary coefficient in the post-Newtonian (PN) approximation of this solution. The…
Annihilation momentum densities and correlation enhancement factors for low-energy positron annihilation on valence and core electrons of noble-gas atoms are calculated using many-body theory. s, p and d-wave positrons of momenta up to the…