A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

By Claudio Marcelo Zicovich-Wilson, Roberto Dovesi, V. Saunders. 2001

173 citations recorded by the source corpus.

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

View Paper: https://www.semanticscholar.org/paper/126e2002c4d3ae09d8f1c89a952b1658f273cbbd

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. Ivo Souza
2. Nicola Marzari
3. D. Vanderbilt
4. Arash A. Mostofi
5. Jonathan R. Yates
6. Feliciano Giustino
7. S. Tsirkin
8. J. Ibañez-Azpiroz

In Electronic, Optical and Magnetic Materials

1. Nicola Marzari
2. D. Vanderbilt

In Materials Chemistry

1. Nicola Marzari
2. D. Vanderbilt
3. Ivo Souza
4. Jonathan R. Yates
5. Alexander A. Balandin
6. Vadim A. Markel

Citations in the corpus

• Maximally-localized Wannier Functions: Theory and Applications (2011, methodology): “The advantage of such approach is that it does not require linear-response theory, and so it is amenable to large-scale calculations or complex exchange-correlation functionals (e.g., including Hubbard U corrections, or Hartree-Fock exchange), albeit at the cost of typically one self-consistent iter”