AIMPRO methodological papers

Topic	References
AIMPRO code details	Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling, PR Briddon and MJ Rayson, Physica Status Solidi B: Basic Soid State Research, 248(6) 1309–1318 (2011). Rapid filtration algorithm to construct a minimal basis on the fly from a primitive Gaussian basis, MJ Rayson, Computer Physics Comm., 181(6) 1051–1056 (2010) Highly efficient method for Kohn-Sham density functional calculations of 500-10000 atom systems, MJ Rayson and PR Briddon, Physical Review B, 80 art.no. 205104 (2009) Rapid iterative method for electronic-structure eigenproblems using localised basis functions, MJ Rayson and PR Briddon, Computer Physics Communications,178(2), 128–134(2008). Lagrange-Lobatto interpolating polynomials in the discrete variable representation, MJ Rayson, Physical Review E, 76 art.no. 026704 (2007) Marker-method calculations for electrical levels using Gaussian-orbital basis-sets, JP Goss, MJ Shaw and PR Briddon, Topics in Applied Physics, 104 69–94 (2007). LDA calculations using a basis of gaussian orbitals, PR Briddon and R Jones, Phys. Status Solidi B-Basic Res. 217, pp.131–171 (2000) Ab initio modelling techniques applied to c-Si, PR Briddon, in Properties of Crystalline silicon, No. 20 in EMIS Datareviews Series, edited by Robert Hull (INSPEC, Institute of Electrical Engineers, London, 1999), Chap. 6.9, pp. 300–356 The ab initio cluster method and the dynamics of defects in semiconductors, R Jones and PR Briddon, chapter 6 in "Identification of Defects in Semiconductors", volume 51A of Semiconductors and Semimetals (Academic Press, Boston) 1998.
Calculation of electrical levels	Marker-method calculations for electrical levels using Gaussian-orbital basis-sets, JP Goss, MJ Shaw and PR Briddon, Topics in Applied Physics, 104 69–94 (2007). Donor and acceptor states in diamond JP Goss, PR Briddon, R Jones, S Sque, Diam. Relat. Mat. 13, pp.684–690 (2004) Electrical activity of chalcogen-hydrogen defects in silicon J Coutinho, VJB Torres, R Jones, PR Briddon, Phys. Rev. B 67, 035205 (2003) Calculation of electrical levels of deep centers: Application to Au-H and Ag-H defects in silicon, A Resende, R Jones, S Öberg and PR Briddon, Physical Review Letters 82 (10) 2111–2114 (1999)
Hyperfine Tensors	Lagrange-Lobatto interpolating polynomials in the discrete variable representation, MJ Rayson, Physical Review E, 76 art.no. 026704 (2007) Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond, MJ Shaw, PR Briddon, JP Goss, MJ Rayson, A Kerridge, AH Harker and AM Stoneham, Phys. Rev. Lett. 95, art.no. 105502 (2005)
Zero-field splittings	First principles method for the calculation of zero-field splitting tensors in periodic systems, MJ Rayson, PR Briddon Phys. Rev . B 77, 035119 (2008) First principles calculation of zero-field splitting tensors, MJ Rayson, JP Goss, PR Briddon, Physica B 340, pp.673–676 (2003) Self-interstitial aggregation in diamond, JP Goss, BJ Coomer, R Jones, TD Shaw, PR Briddon, M Rayson, S Öberg, Phys. Rev . B 63, 195208 (2001)
Piezospectroscopic Stress Tensors	Oxygen and dioxygen centers in Si and Ge: density-functional calculations, J Coutinho, R Jones, PR Briddon, S Öberg, Phys. Rev. B 62, 10824–10840 (2000)
Electron Energy Loss Spectra	Dislocations in diamond: Electron energy-loss spectroscopy, CJ Fall, AT Blumenau, R Jones, PR Briddon, T Frauenheim, A Gutiérrez-Sosa, U Bangert, AE Mora, JW Steeds and JE Butler, Phys. Rev. B 65, 205206 (2002)
Vibrational Modes: Musgrave-Pople method	The phonon spectrum of diamond derived from ab initio local density functional calculations on atomic clusters, R Jones, J. Phys. C: Solid State Phys. 21, 5735–5745 (1988)
Resonant Vibrational Modes: Green function method	First-principles theory of nitrogen aggregates in diamond, R Jones, PR Briddon and S Öberg, Phil. Mag. Letters 66, 67–74 (1992)

Errors and omissions to Jon Goss