Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions
Mike Pauls, David Schnieders, Richard Dronskowski
Abstract
To more straightforwardly provide local chemical-bonding reasoning in crystalline matter, we introduce a new approach to generate a real-space analogue of periodic electronic structures using "exact" top-down frozen-density embedding calculations. Based on the obtained real-space electronic structure, we then construct localized molecular orbitals and evidence that our technique compares favorably against the commonly used Wannier method, both in terms of numerical efficiency and details of chemical bonding. The new method has been implemented into the LOBSTER software package and designed as a black-box approach, digesting any periodic electronic structure from the currently supported codes, i.e., VASP, Quantum ESPRESSO, and ABINIT.