An object-oriented implementation of a solver of the time-dependent Schrödinger equation using the CUDA technology

Abstract We present a set of C++ classes which allow one to use the graphics card processors cores for quantum ab initio simulations, i.e. a direct solving of the time-dependent Schrödinger equation, gaining the benefits from the parallel architecture of the graphical processor units. We use the Chebyshev polynomial and FFT algorithm. The solution is based on NVIDIA CUDA technology. The speed-up factor in the test runs of our classes performed using the graphics card processor can even be of order of ... Title of program: QnDynCUDA Catalogue Id: AELE_v1_0 Nature of problem Solving the time-dependent Schrödinger equation Versions of this program held in the CPC repository in Mendeley Data AELE_v1_0; QnDynCUDA; 10.1016/j.cpc.2011.11.026 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)