Dear Nemec, Here are some articles about citaion of Atom.
Original idea of the ab-initio pseudopotential: Kerker, J. Phys. C 13, L189-94 (1980) Hamann, Schluter, Chiang, Phys. Rev. Lett. 43, 1494 (1979) More on HSC scheme: Bachelet, Schluter, Phys. Rev. B 25, 2103 (1982) Bachelet, Hamann, Schluter, Phys. Rev. B 26, 4199 (1982) Troullier-Martins elaboration of Kerker method: Troullier, Martins, Phys. Rev. B 43, 1993 (1991) Troullier, Martins, Phys. Rev. B 43, 8861 (1991) Core corrections: Louie, Froyen, Cohen, Phys. Rev. B 26, 1738 (1982) The full picture of plane-wave pseudopotential ab-initio calculations: W. E. Pickett, “Pseudopotential Methods in Condensed Matter Applications”, Computer Physics Reports 9, 115 (1989) M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoulos, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients”, Rev. Mod. Phys. 64, 1045, (1992) Also, the book by Richard Martin “Electronic Structure: Basic Theory and Practical Methods” (Cambridge University Press) has a chapter on pseudopotentials. Use in SIESTA: J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, D. Sanchez-Portal, “The SIESTA method for ab initio O(N) materials simulation”, Jour. Phys.: Condens. Matter, 14, 2745-2779 (2002). Best Wishes! Shi 在2009-06-01，"L. Nemec" <ln...@cam.ac.uk> 写道： >Hello! > >I used ATOM extensively for Pseudopotential generation and would like to >cite it. Is there any paper? Has anyone ever cited it and can provide me >the bibtex file used? > >Thanks a lot! > >Best >Lydia Nemec