FPX - References
References
Below are the main external references, and all of our own, related to the FPX package. For those who are particularly interested, I still have a few (p)reprints of some of them.
- R G Brown (1988) J Phys B: At Mol Opt Phys 21, L309-16
Generalized non-muffin-tin multiple scattering theory - D Dill and J L Dehmer (1974) J Chem Phys 61, 692-9
Electron-molecule scattering and molecular photoionization using the multiple-scattering method - D L Foulis (1988) PhD thesis, University of Warwick (unpublished)
The Effects of the Use of Full Potentials in the Calculation of X-Ray Absorption Near-Edge Structure by the Multiple-Scattered-Wave X-alpha Method
(Although perhaps rather dated this may be of some interest. Robert Pettifer has recently put PDFs of all his former PhD students' theses on his Warwick University Physics Department web pages, among which may be found this one.) - D L Foulis (1993) J Math Phys 34, 2004-27
Optimized Multicenter Expansions - D L Foulis (2004) Phys Rev A 70, 022706, pp 1-8
Partial-wave Green-function expansions for general potentials - D L Foulis (2007) in preparation (shortly to be submitted to Phys. Rev. A)
Exact distorted-wave approach to multiple-scattering theory for general potentials - D L Foulis and A-M Flank (1991) in X-ray absorption fine structure ed S S Hasnain (Ellis Horwood, Chichester, England) pp 41-3
X-ray absorption near-edge structure calculations for small silicon oxide clusters - D L Foulis, R F Pettifer and V L Jennings (2002) in Recent Advances in Density Functional Methods Part III, eds V Barone, A Bencini and P Fantucci (World Scientific Publishing Company, Singapore) pp 168-80
Local density approach to real-space multiple-scattering calculations of inner-shell photoabsorption cross sections for clusters - D L Foulis, R F Pettifer and C R Natoli (1986) J Phys (Paris) 47, Colloq 8, 597-602
Progress in SCF-SW-Xalpha ab initio XANES calculations for chromium hexacarbonyl based on general non-muffin-tin potentials - D L Foulis, R F Pettifer, C R Natoli and M Benfatto (1990) Phys Rev A 41, 6922-7
Full-potential scattered-wave calculations for molecules and clusters: Fundamental tests of the method - D L Foulis, R F Pettifer, C R Natoli and M Benfatto (1990) in 2nd European Conference on Progress in X-Ray Synchrotron Radiation Research eds A Balerna, E Bernieri and S Mobilio (Societa' Italiana di Fisica, Bologna) pp 27-30
Full-potential scattered-wave XANES calculations for chromium hexacarbonyl - D L Foulis, R F Pettifer and P Sherwood (1995) Europhysics Letters 29, 647-52
The Removal of the Muffin-Tin Approximation and Use of Self-Consistent-Field Electron Densities for Calculating the K-edge X-Ray Absorption Near-Edge Structure of Chlorine - D L Foulis, R F Pettifer and P Sherwood (1995) Physica B 208 & 209, 68-70
Full-potential XANES calculations for HCl using SCF electron densities - D L Foulis, S J Rose and T D Beynon (1996) Laser and Particle Beams 14, 555-60
Multicenter wavefunctions in opacity calculations for dense plasmas - D L Foulis, S J Rose and T D Beynon (1997) J Quant Spectrosc Radiat Transfer 58, 577-83
Transient multicentre electronic structure in dense plasmas - K H Johnson (1973) Advan Quantum Chem 7, 143-85
Scattered-Wave Theory of the Chemical Bond - P Krüger and C R Natoli (2004) Phys Rev B 70, 245120, pp 1-10
X-ray absorption spectra at the Ca L2,3 edge calculated within multichannel multiple scattering theory - J E Müller and J W Wilkins (1984) Phys Rev B 29, 4331-48
Band-structure approach to the x-ray spectra of metals - C R Natoli, M Benfatto, C Brouder, M F Ruiz Lopez and D L Foulis (1990) Phys Rev B 42, 1944-68
Multichannel multiple-scattering theory with general potentials - C R Natoli, M Benfatto and S Doniach (1986) Phys Rev A 34, 4682-94
Use of general potentials in multiple-scattering theory - C R Natoli, D K Misemer, S Doniach and F W Kutzler (1980) Phys Rev A 22, 1104-8
First-principles calculation of X-ray absorption-edge structure in molecular clusters - R F Pettifer, D L Foulis and C Hermes (1986) J Phys (Paris) 47, Colloq 8, 545-550
Multiple scattering calculations for biological catalysts - S J Rose, D L Foulis and P Gauthier (1998) J Phys B: At Mol Opt Phys 31, L127-33
The effect of transient molecules on the bound-bound contribution to the radiative opacity at the centre of the Sun - J C Slater and K H Johnson (1972) Phys Rev B 5, 844-53
Self-Consistent-Field Xalpha Cluster Method for Polyatomic Molecules and Solids - F C Smith Jr and K H Johnson (1969) Phys Rev Lett 22, 1168-71
Scattering Model of Molecular Electronic Structure - B Wästberg (1994) J Phys B: At Mol Opt Phys 27, 2105-22
Fully numerical solutions of the molecular Schrödinger equation: the MS-Xñ method for non-muffin-tin potentials - A R Williams and J van W Morgan (1974) J Phys C 7, 37
Multiple scattering by non-muffin-tin potentials: general formulation - C Y Yang and S Rabii (1975) Phys Rev A 12, 362-9
Relativistic scattered-wave theory - C Y Yang (1978) J Chem Phys 68, 2626-9
Relativistic scattered-wave theory. II. Normalization and Symmetrization