Convenience functions for generating single-active electron Hamiltonians (https://github.com/jagot/Quantum.jl); depends on
Will at some point probably leverage https://github.com/JuliaApproximation/ApproxFun.jl
8 Hartrees ~ 240 eV
This function plots the residuals as a function of eigenvalue iteration in the Jacobi–Davidson eigensolver
Common settings for eigenvalue decomposition, for instance we want eigenvalues close to the ground state energy, -0.5 Ha ~ 13.6 eV
Steps per cycle (
ndt) and total amount of steps.
Commutator-free Magnus propagator of 4th order for matrices of the type @@0@@
Solve the TDSE
What is missing is an absorbing boundary at @@0@@ =
rmax, the exception of this leads to unphysical reflections. This will probably be implemented using exterior complex scaling (ECS) as described in https://journals.aps.org/pra/abstract/10.1103/PhysRevA.62.032706
The Hamiltonian will not be Hermitian then, outside a certain radius, but complex-symmetric (without the complex scaling, the Hamiltonian is real-symmetric and thus Hermitian).