Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening

Linear scaling electronic structure calculations with numerical atomic basis set

(2010) Honghui Shang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Implementation of Exact Exchange with Numerical Atomic Orbitals

(2009) Honghui Shang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST

(2008) A S Torralba et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS