Ab initio theory and modeling of water
Abstrak
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach, relying on the strongly constrained and appropriately normed (SCAN) density functional, provides such a description of water. SCAN accurately describes the balance among covalent bonds, hydrogen bonds, and van der Waals interactions that dictates the structure and dynamics of liquid water. Notably, SCAN captures the density difference between water and ice I{\it h} at ambient conditions, as well as many important structural, electronic, and dynamic properties of liquid water. These successful predictions of the versatile SCAN functional open the gates to study complex processes in aqueous phase chemistry and the interactions of water with other materials in an efficient, accurate, and predictive, ab initio manner.
Topik & Kata Kunci
Penulis (11)
Mohan Chen
Hsin-Yu Ko
Richard C. Remsing
Marcos F. Calegari Andrade
Biswajit Santra
Zhaoru Sun
Annabella Selloni
Roberto Car
Michael L. Klein
John P. Perdew
Xifan Wu
Akses Cepat
- Tahun Terbit
- 2017
- Bahasa
- en
- Sumber Database
- arXiv
- Akses
- Open Access ✓