Eliminating Artificial Boundary Conditions in Time-Dependent Density Functional Theory Using Fourier Contour Deformation
Eliminating Artificial Boundary Conditions in Time-Dependent Density Functional Theory Using Fourier Contour Deformation
We present an efficient method for propagating the time-dependent Kohn-Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. For potentials which are constant outside a bounded domain, FCD yields a high-order accurate numerical solution of the time-dependent Schrodinger equation directly in free space, without …