Variationally optimized atomic orbitals for large-scale electronic structures

By T. Ozaki. 2003

1,003 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/0c9b06c6b686f280d11a70f732098e1072552268

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. Su-Yang Xu
2. M. Zahid Hasan
3. Hsin Lin
4. Arun Bansil
5. G. Bian
6. Volker Blum
7. Ching-Kai Chiu
8. Matthias Scheffler

In Catalysis

1. Matthias Scheffler
2. Volker Blum
3. Ville Havu
4. Paula Havu

In Materials Chemistry

1. Hsin Lin
2. Su-Yang Xu
3. Arun Bansil
4. M. Zahid Hasan
5. G. Bian
6. Volker Blum
7. Ching-Kai Chiu
8. Matthias Scheffler

Citations in the corpus

• Drumhead Surface States and Topological Nodal-Line Fermions in TlTaSe2 (2015, methodology): “We computed electronic structures using the norm-conserving pseudopotentials as implemented in the OpenMX package within the generalized gradient approximation (GGA) schemes [38, 39].”
• Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions (2009, methodology): “By using explicit confining potentials in their construction [6,7,9–13], NAOs give a natural platform to make the grid based operations scale O(N) by properly localizing all basis functions.”
• Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors (2015, neutral): “The DFT calculations were performed by the code OPENMX 34 .”