Efficient linear scaling geometry optimization and transition-state search for direct wavefunction optimization schemes in density functional theory using a plane-wave basis

By S. Billeter, Alessandro Curioni, Wanda Andreoni. 2003

186 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Nuclear and High Energy Physics, Spectroscopy

View Paper: https://www.semanticscholar.org/paper/8fa36a155aa71aa00eaa868e3f8ef8b5e821d8d5