Abstract
Hirshfeld atom refinement (HAR) is an X-ray diffraction refinement method that, in numerous publications, has been shown to give H-atom bond lengths in close agreement with neutron diffraction derived values. Presented here is a first evaluation of an approach using densities derived from projector augmented wave (PAW) densities with three-dimensional periodic boundary conditions for HAR. The results show an improvement over refinements that neglect the crystal environment or treat it classically, while being on a par with non-periodic approximations for treating the solid-state environment quantum mechanically. A suite of functionals were evaluated for this purpose, showing that the SCAN and revSCAN functionals are most suited to these types of calculation.
Funder
Deutsche Forschungsgemeinschaft
Publisher
International Union of Crystallography (IUCr)
Subject
Condensed Matter Physics,General Materials Science,Biochemistry,General Chemistry
Reference67 articles.
1. Density-functional exchange-energy approximation with correct asymptotic behavior
2. The charge density of urea from synchrotron diffraction data
3. On the differences between X-ray and neutron thermal vibration parameters
4. Projector augmented-wave method
5. Bradbury, J., Frostig, R., Hawkins, P., Johnson, M. J., Leary, C., Maclaurin, D., Necula, G., Paszke, A., VanderPlas, J., Wanderman-Milne, S. & Zhang, Q. (2018). JAX: composable transformations of Python+NumPy programs. https://github.com/google/jax.
Cited by
14 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献