The SIESTA method for ab initio order-N materials simulation
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear combination of atomic orbitals basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with th...
| Main Authors: | , , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
IOP Publishing Ltd
2002
|
| Subjects: | |
| Online Access: | http://www.iop.org/EJ/journal/0953-8984/1 http://hdl.handle.net/20.500.11937/19223 |