An efficient orbital transformation method for electronic structure calculations

By Joost VandeVondele, Juerg Hutter. 2003

598 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/690fbcfe2e4f8f828a2b9aaa1b2dfd97da592a92

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Marcella Iannuzzi
2. F. Schiffmann
3. Juerg Hutter
4. Joost VandeVondele

In Molecular Biology

1. Marcella Iannuzzi
2. F. Schiffmann
3. Juerg Hutter
4. Joost VandeVondele

Citations in the corpus

• cp2k: atomistic simulations of condensed matter systems (2014, methodology): “The KS orbitals can be optimized using the orbital transformation (OT) method [19, 55] for systems with a band gap, or using standard diagonalization or iterative diagonalization schemes for metals.”