Related papers: Linear-scaling generation of potential energy surf…
Electron cloud effects have become one of the main performance limitations for circular particle accelerators operating with positively-charged beams. Among other machines worldwide, the CERN Super Proton Synchrotron (SPS), as well as the…
Extended free energy Lagrangians are proposed for first principles molecular dynamics simulations at finite electronic temperatures for plane-wave pseudopotential and local orbital density matrix based calculations. Thanks to the extended…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
The passive electronically scanned array (PESA) is widely used due to its simple structure and low cost. {Its antenna weights have unit modulus and thus, only the weights phases can be controlled. PESA has limited degrees of freedom for…
Solving inverse and optimization problems over solutions of nonlinear partial differential equations (PDEs) on complex spatial domains is a long-standing challenge. Here we introduce a method that parameterizes the solution using spectral…
The evaluation of long-range potentials in periodic, many-body systems arises as a necessary step in the numerical modeling of a multitude of interesting physical problems. Direct evaluation of these potentials requires O(N^2) operations…
Strong multiple scattering of the probe in scanning transmission electron microscopy (STEM) means image simulations are usually required for quantitative interpretation and analysis of elemental maps produced by electron energy-loss…
In this paper we present the systematics of excitation energies for even-even nuclei in two regions: the 50$<$Z$\le$66, 82$<$N$\le$104 region, and the 66$<$Z$<$82, 82$<$N$\le$104 region. Using the $N_pN_n$ scheme, we obtain compact…
Parameter extension simulation (PES) as a mathematical method for simulating turbulent flows has been proposed in the study. It is defined as a calculation of the turbulent flow for the desired parameter values with the help of a reference…
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the…
Monitoring ozone concentrations in the Earth's atmosphere using spectroscopic methods is a major activity which undertaken both from the ground and from space. However there are long-running issues of consistency between measurements made…
Electron microscopy techniques such as electron energy-loss spectroscopy (EELS) facilitate the spatio-spectral characterization of plasmonic nanostructures. In this work, a time-dependent perspective is presented, which significantly…
In these notes we construct the momentum-space potentials from configuration-space using for the Fourier-transformation the Gaussian-Expansion-Method (GEM). This has the advantage that the Fourier-Bessel integrals can be performed…
Here we assess two machine-learned potentials, one using the symmetric gradient domain machine learning (sGDML) method and one based on permutationally invariant polynomials (PIPs). These are successors to a PIP potential energy surface…
The fundamentals and higher vibrationally excited states for the N$_3^+$ ion in its electronic ground state have been determined from quantum bound state calculations on 3-dimensional potential energy surfaces (PESs) at the CCSD(T)-F12 and…
This paper is concerned with efficient representations and approximations of the solution to the scattering problem by a system of strongly coupled plasmonic particles. Three schemes are developed: the first is the resonant expansion which…
Electron energy loss spectroscopy (EELS) can be used to probe plasmon excitations in nanostructured materials with atomic-scale spatial resolution. For structures smaller than a few nanometers quantum effects are expected to be important,…
There is a growing demand for X-ray Free-electron lasers (FELs) in various science fields, in particular for those with short pulses, larger photon fluxes and shorter wavelengths. The level of X-ray power and the pulse energy depend on the…
The particle-in-cell approach has proven effective at modeling neutron star and black hole magnetospheres from first principles, but global simulations are plagued with an unrealistically small separation between the scales where…
We present a comprehensive study of the photon energy ($h \nu$) dependent line-shape evolution of molecular orbital signals of large $\pi$-conjugated molecules by resonant photoelectron spectroscopy (RPES). A comparison to RPES data of…