The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter. 2002, 14, 2745–2779. [CrossRef] 30. Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865–3868. [CrossRef] 31. Taylor, J....