Absorbing Boundary Conditions for Time-dependent Schr\"{o}dinger equations: A Density-matrix Formulation
Numerical Analysis
2019-05-01 v1
Abstract
This paper presents some absorbing boundary conditions (ABC) for simulations based on the time-dependent density-functional theory (TDDFT). The boundary conditions are expressed in terms of the elements of the density-matrix, and it is derived from the full model over a much larger domain. To make the implementation much more efficient, several approximations for the convolution integral will be constructed with guaranteed stability. These approximations lead to modified density-matrix equations at the boundary. The effectiveness is examined via numerical tests.
Keywords
Cite
@article{arxiv.1811.00579,
title = {Absorbing Boundary Conditions for Time-dependent Schr\"{o}dinger equations: A Density-matrix Formulation},
author = {Xiantao Li},
journal= {arXiv preprint arXiv:1811.00579},
year = {2019}
}