Journal
PHYSICAL REVIEW LETTERS
Volume 101, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.115503
Keywords
-
Categories
Funding
- ARO DEPSCOR
- ONR
- NSF [CHE-0555979]
- Polish Science Foundation
- DoD HPCMP
Ask authors/readers for more resources
A recently developed method, symmetry-adapted perturbation theory based on the density-functional description of monomers [SAPT(DFT)], is shown to be sufficiently accurate and numerically efficient to facilitate predictions of the structure of molecular crystals from first principles. In one application, a SAPT(DFT) potential was used to generate and order polymorphs of the cyclotrimethylene trinitramine crystal, resulting in the lowest-energy structure in excellent agreement with the experimental crystal. In a different application, a SAPT(DFT)-based calculation reproduced the lattice energy of the benzene crystal to within a few percent.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available