Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids
RWTH Aachen University · Jülich Aachen Research Alliance
Abstract
Quantum-chemical computations of solids benefit enormously from numerically efficient plane-wave (PW) basis sets, and together with the projector augmented-wave (PAW) method, the latter have risen to one of the predominant standards in computational solid-state sciences. Despite their advantages, plane waves lack local information, which makes the interpretation of local densities-of-states (DOS) difficult and precludes the direct use of atom-resolved chemical bonding indicators such as the crystal orbital overlap population (COOP) and the crystal orbital Hamilton population (COHP) techniques. Recently, a number of methods have been proposed to overcome this fundamental issue, built around the concept of…
Citation impact
- FWCI
- 26.96
- Percentile
- 100%
- References
- 58
Authors
4Topics & keywords
- Wave function
- Atomic orbital
- Population
- Basis set
- Chemical bond
- Basis (linear algebra)
- Orbital overlap
- Eigenvalues and eigenvectors