MGOS: A library for molecular geometry and its operating system

The geometry of atomic arrangement underpins the structural understanding of molecules in many fields. However, no general framework of mathematical/computational theory for the geometry of atomic arrangement exists. Here we present "Molecular Geometry (MG)'' as a theoretical framework accompanied by "MG Operating System (MGOS)'' which consists of callable functions implementing the MG theory. MG allows researchers to model complicated molecular structure problems in terms of elementary yet standard notions of volume, area, etc. and MGOS frees them from the hard and tedious task of developing/implementing geometric algorithms so that they can focus more on their primary research issues. MG facilitates simpler modeling of molecular structure problems; MGOS functions can be conveniently embedded in application programs for the efficient and accurate solution of geometric queries involving atomic arrangements. The use of MGOS in problems involving spherical entities is akin to the use of math libraries in general purpose programming languages in science and engineering. (C) 2019 The Author(s). Published by Elsevier B.V

ADER-WENO Finite Volume Schemes with Space-Time Adaptive Mesh Refinement

We present the first high order one-step ADER-WENO finite volume scheme with Adaptive Mesh Refinement (AMR) in multiple space dimensions. High order spatial accuracy is obtained through a WENO reconstruction, while a high order one-step time discretization is achieved using a local space-time discontinuous Galerkin predictor method. Due to the one-step nature of the underlying scheme, the resulting algorithm is particularly well suited for an AMR strategy on space-time adaptive meshes, i.e.with time-accurate local time stepping. The AMR property has been implemented 'cell-by-cell', with a standard tree-type algorithm, while the scheme has been parallelized via the Message Passing Interface (MPI) paradigm. The new scheme has been tested over a wide range of examples for nonlinear systems of hyperbolic conservation laws, including the classical Euler equations of compressible gas dynamics and the equations of magnetohydrodynamics (MHD). High order in space and time have been confirmed via a numerical convergence study and a detailed analysis of the computational speed-up with respect to highly refined uniform meshes is also presented. We also show test problems where the presented high order AMR scheme behaves clearly better than traditional second order AMR methods. The proposed scheme that combines for the first time high order ADER methods with space--time adaptive grids in two and three space dimensions is likely to become a useful tool in several fields of computational physics, applied mathematics and mechanics.Comment: With updated bibliography informatio

Quantum cryptography: key distribution and beyond

Uniquely among the sciences, quantum cryptography has driven both foundational research as well as practical real-life applications. We review the progress of quantum cryptography in the last decade, covering quantum key distribution and other applications.Comment: It's a review on quantum cryptography and it is not restricted to QK