Pulay forces from localized orbitals optimized in situ using a psinc basis set

Transferable basis sets of numerical atomic orbitals

(2012) Manuel J. Louwerse et al.   PHYSICAL REVIEW B

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure

(2011) Stephen Fox et al.   Journal of Chemical Theory and Computation

Accurate ionic forces and geometry optimization in linear-scaling density-functional theory with local orbitals

(2011) Nicholas D. M. Hine et al.   PHYSICAL REVIEW B

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Systematically improvable optimized atomic basis sets forab initiocalculations

(2010) Mohan Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Linear-scaling density-functional theory with tens of thousands of atoms: Expanding the scope and scale of calculations with ONETEP

(2008) N.D.M. Hine et al.   COMPUTER PHYSICS COMMUNICATIONS

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method

(2008) Mark A. Watson 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

Density kernel optimization in the ONETEP code

(2008) P D Haynes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The SIESTA method; developments and applicability

(2008) Emilio Artacho et al.   JOURNAL OF PHYSICS-CONDENSED MATTER