TY - JOUR AB - A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc. AU - Lücke, Andreas AU - Gerstmann, Uwe AU - Kühne, Thomas D. AU - Schmidt, Wolf G. ID - 13238 IS - 26 JF - Journal of Computational Chemistry KW - density functional theory KW - bonding KW - crystal orbital Hamilton population KW - indium nanowires KW - phase transition TI - Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition VL - 38 ER -