1202.0177 (Sebastian Wouters et al.)

Longitudinal static optical properties of hydrogen chains: finite field
extrapolations of matrix product state calculations    [PDF]

Sebastian Wouters, Peter A. Limacher, Dimitri Van Neck, Paul W. Ayers

We have implemented the sweep algorithm for the variational optimization of
SU(2) x U(1) (spin and particle number) invariant matrix product states (MPS)
for general spin and particle number invariant fermionic Hamiltonians. This
class includes non-relativistic quantum chemical systems within the
Born-Oppenheimer approximation. High-accuracy ab-initio finite field results of
the longitudinal static polarizabilities and second hyperpolarizabilities of
one-dimensional hydrogen chains are presented. This allows to assess the
performance of other quantum chemical methods. For small basis sets, MPS
calculations in the saturation regime of the optical response properties can be
performed. These results are extrapolated to the thermodynamic limit.

View original: http://arxiv.org/abs/1202.0177