Accurate and efficient algorithm for Bader charge integration.
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Summary
An efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid and apply it to the Bader charge partitioning for the electron charge density is proposed.
- Type
- article
- Published
- 2010-10-23
- Cited by
- 1,934
- References
- 29
- Access
- Open access
- OpenAlex
- https://openalex.org/W2012986644
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:15764622
Keywords
Grid, Charge (physics), Quadratic equation, Basis (linear algebra), Function (biology)
References
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- An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces
- Accurate and simple analytic representation of the electron-gas correlation energy.
- Ab initio molecular dynamics for liquid metals.
- MORPHY, a program for an automated “atoms in molecules” analysis
- Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
- A fast and accurate algorithm for QTAIM integration in solids
- A grid-based Bader analysis algorithm without lattice bias
- Self-Consistent Equations Including Exchange and Correlation Effects
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- Ad hoc methods for accurate determination of Bader's atomic boundary.
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