Linear scaling electronic structure calculations with numerical atomic basis set

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

(2010) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations for millions of atoms with density functional theory: linear scaling shows its potential

(2010) D R Bowler et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Numerical evaluation of electron repulsion integrals for pseudoatomic orbitals and their derivatives

(2009) Masayuki Toyoda et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Implementation of Exact Exchange with Numerical Atomic Orbitals

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

Calculation of properties of crystalline lithium hydride using correlated wave function theory

(2009) S. J. Nolan et al.   PHYSICAL REVIEW B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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