Name
Abstract | ||
|---|---|---|
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of delocalized Kohn-Sham orbitals for insulators and semiconductors with $\Gamma$ point sampling of the Brillouin zone. In this work we generalize the SCDM method to Kohn-Sham density functional theory calculations with k-point sampling of the Brillouin zone, which is needed for more general electronic structure calculations for solids. We demonstrate that our new method, called SCDM-k, is by construction gauge independent and is a natural way to describe localized orbitals. SCDM-k computes localized orbitals without the use of an optimization procedure, and thus does not suffer from the possibility of being trapped in a local minimum. Furthermore, the computational complexity of using SCDM-k to construct orthogonal and localized orbitals scales as O(N log N ) where N is the total number of k-points in the Brillouin zone. SCDM-k is therefore efficient even when a large number of k-points are used for Brillouin zone sampling. We demonstrate the numerical performance of SCDM-k using systems with model potentials in two and three dimensions. |
Year | Venue | Field |
|---|---|---|
2017 | J. Comput. Physics | Parallelizable manifold,Brillouin zone,Molecular physics,Electronic structure,Quantum mechanics,Mathematical analysis,Atomic orbital,Density functional theory,Density matrix,Gauge (firearms),Mathematics,Delocalized electron |
DocType | Volume | Citations |
Journal | 334 | 4 |
PageRank | References | Authors |
0.56 | 2 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Anil Damle | 1 | 21 | 6.13 |
| Lin Lin | 2 | 60 | 9.15 |
| Lexing Ying | 3 | 1273 | 103.92 |