Implementation of exact exchange with numerical atomic orbitals.
A method to calculate Hartree-Fock-type exact exchange has been implemented in the electronic structure code SIESTA based on a localized numerical atomic orbital basis set. In our implementation, the electron repulsion integrals are calculated by solving Poisson's equation using the interpolating scaling function method and then doing numerical integration in real-space. Test calculations for both isolated and periodic systems are performed, and good agreement with results calculated by Gaussian03 or Crystal06 packages is obtained.
Shang
Honghui
H
Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Li
Zhenyu
Z
Yang
Jinlong
J