The numerical solution of wave scattering from large objects or from a large cluster of scatterers requires excessive computational resources and it becomes necessary ...

Backward error analysis has become an important tool for understanding the long time behavior of numerical integration methods. This is true in particular for the ...

Parabolic partial differential equations (PDEs) are fundamental in modelling a wide range of diffusion processes in physics, finance and engineering. The numerical ...

General aspects of polynomial interpolation theory. Formulations in different basis, e.g. Lagrange, Newton etc. and their approximation and computational properties ...

Is your feature request related to a problem? Please describe. A recurring issue seen with alchemical free energy calculations with SOMD2 is that occasionally trajectories terminate early due to a ...