Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions

The Journal of Physical Chemistry A, vol. 127, pp. 6541–6551

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.

Authors 3

1. Mike Pauls Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany

2. David Schnieders Aachen Institute of Inorganic Chemistry

   RWTH Aachen University

   Affiliation as printed

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany

3. Richard Dronskowski corresponding Aachen Institute of Inorganic Chemistry

   RWTH Aachen University · Shenzhen Polytechnic University

   Affiliation as printed

   Hoffmann Institute of Advanced Materials, Shenzhen Polytechnic, 7098 Liuxian Blvd, Nanshan District, 518055 Shenzhen, China

   Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, D-52056 Aachen, Germany