Hartree–Fock geometry optimisation of periodic systems with the Crystal code

By Bartolomeo Civalleri, P. D'arco, Roberto Orlando, V. Saunders, Roberto Dovesi. 2001

240 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/a2d9779628aa680b9f9f15f13a55bd0b77d41365