Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

By Frank Neese, F. Wennmohs, Andreas Hansen, Ute Becker. 2009

2,491 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials

View Paper: https://www.semanticscholar.org/paper/55bbcc6b6ce0571f1a2bbe1e3134e18566f83620

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. Frank Neese
2. Dimitrios A. Pantazis
3. M. Orio
4. Christoph Riplinger
5. Qianli Ma
6. Hans-Joachim Werner
7. P. Ring
8. D. Vretenar

In Electronic, Optical and Magnetic Materials

1. Dimitrios A. Pantazis
2. M. Orio
3. Frank Neese

Citations in the corpus

• Software update: the ORCA program system, version 4.0 (2018, methodology): “Various variants and approximations including RI and COSX 14 – 16 are available for all of these methods.”
• Density functional theory (2009, background): “It should be noted at this point that the computational disadvantage of hybrid functionals mentioned earlier will likely be diminished with the arrival of new state-of-the-art and potentially linear-scaling procedures such as the ‘chain of spheres’ (COSX) approximation to HF exchange ( Neese et al. ”