Extended tight‐binding quantum chemistry methods
Cardiovascular Institute of the South · Pulse Biosciences (United States) · +2 more institutions
Abstract
Abstract This review covers a family of atomistic, mostly quantum chemistry (QC) based semiempirical methods for the fast and reasonably accurate description of large molecules in gas and condensed phase. The theory is derived from a density functional (DFT) perturbation expansion of the electron density in fluctuation terms to various orders similar to the original density functional tight binding model. The term “eXtended” in their name (xTB) emphasizes the parameter availability for almost the entire periodic table of elements ( Z ≤ 86) and improvements of the underlying theory regarding, for example, the atomic orbital basis set, the level of multipole approximation and the treatment of the important…
Citation impact
- FWCI
- 81.48
- Percentile
- 100%
- References
- 178
Authors
8Topics & keywords
- Multipole expansion
- Statistical physics
- Perturbation theory (quantum mechanics)
- Density functional theory
- Quantum chemistry
- Basis set
- Electronic structure
- Tight binding