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[Licence| Download | New Version Template] aexo_v1_0.tar.gz(4384 Kbytes)
Manuscript Title: NuSol - Numerical Solver for the 3D Stationary Nuclear Schrödinger Equation
Authors: Timo Graen, Helmut Grubmuller
Program title: NuSol
Catalogue identifier: AEXO_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 198(2016)169
Programming language: Python 2.7, C.
Computer: PC.
Operating system: Linux.
RAM: 0.1-40GB
Keywords: 3D Numerov Method, 2D Numerov Method, Nuclear Schrödinger Equation, Hydrogen Bond Classification, Short Delocalized Hydrogen Bonds, Low Barrier Hydrogen Bonds, Chebyshev Collocation, DVR, Discrete Variable Representation.
Classification: 16.1.

External routines: FEAST v2.1 [1][2] (included in the distribution file).

Nature of problem:
Solving the 3D nuclear Schrödinger Equation

Solution method:
Grid solver based on Numerov's method, Chebyshev collocation and sinc() DVR for 1D/2D/3D potential grids

Running time:
System dependent

References:
[1] E. Polizzi, Density-Matrix-Based Algorithms for Solving Eigenvalue Problems, Phys. Rev. B. Vol. 79, 115112 (2009)
[2] E. Polizzi, A High-Performance Numerical Library for Solving Eigenvalue Problems: FEAST solver User's guide, arxiv.org/abs/1203.4031 (2012)