Quasiparticle and excitonic gaps of one-dimensional carbon chains [Dataset]

The datasets include the input and output files to calculate the total
energy and excited state energy of finite carbon chains terminated by
hydrogen (oligoynes) and infinite carbon chain (polyyne) using quantum
Monte Carlo (QMC) and Density functional theory (DFT). Folders called
hse06_functional and pbe_functional are the type of exchange correlation
functional used to relax the geometries and calculate DFT and QMC
energies. All the required pseudopotentials are provided in the
pseudopotentials folder. Carbon chain folder also includes additional DMC
optimised lattice parameter and DMC bond length alternation as well as
phonon calculations. For easier following calculations, we have added a
brief description into each input.