Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis

(2010) M.J. Rayson   COMPUTER PHYSICS COMMUNICATIONS

Identification of the dinitrogen⟨001⟩split interstitial H1a in diamond

(2010) S. Liggins et al.   PHYSICAL REVIEW B

Toward a Practical Method for Adaptive QM/MM Simulations

(2009) Rosa E. Bulo et al.   Journal of Chemical Theory and Computation

Nitrogen-pair paramagnetic defects in diamond: A density functional study

(2009) K. M. Etmimi et al.   PHYSICAL REVIEW B

Highly efficient method for Kohn-Sham density functional calculations of500–10 000atom systems

(2009) M. J. Rayson et al.   PHYSICAL REVIEW B

Model thermodynamics and the role of free-carrier energy at high temperatures: Nitrogen and boron pairing in diamond

(2009) R. M. MacLeod et al.   PHYSICAL REVIEW B

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

First principles method for the calculation of zero-field splitting tensors in periodic systems

(2008) M. J. Rayson et al.   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

Rapid iterative method for electronic-structure eigenproblems using localised basis functions

(2007) M.J. Rayson et al.   COMPUTER PHYSICS COMMUNICATIONS