Hi Lydia
The references given by Shi are the fundamental ones
for pseudopotential theory.
If you wanted to acknowledge the program, the person
behind it is Alberto Garcia.
best
Emilio
shihitwh wrote:
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
??2009-06-01??"L. Nemec" <ln...@cam.ac.uk> ??????
>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
------------------------------------------------------------------------
???????????????????????? <http://qiye.163.com/?ft=3>
--
Emilio Artacho
Department of Earth Sciences, University of Cambridge
Downing Street, Cambridge CB2 3EQ, UK
Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450
emi...@esc.cam.ac.uk, http://www.esc.cam.ac.uk/~emilio
