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【资源】abinit学习重要参考文献锦集
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Linear and non-linear optics (sum-over-states approach) S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B 67, 165332 (2003) J. L. P. Hughes and J. E. Sipe, Phys. Rev. B 53, 10751 (1996) S. Sharma and C. Ambrosch-Draxl, Physica Scripta T 109 (2004) J. E. Sipe and Ed. Ghahramani, Phys. Rev. B 48, 11705 (1993) Response function computations First papers on linear-response without sum over conduction states in solid state physics : S. Baroni, P. Gianozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987) N. E. Zein, Fiz. Tverd. Tela (Liningrad) 26, 3024 (1984) [Sov. Phys. Solis State 26, 1825 (1984)] Responses to atomic displacements and macroscopic electric fields : detailed description of an implementation based on plane waves and separable pseudopotentials. X. Gonze, Phys. Rev. B55, 10337 (1997) Dynamical matrices, Born effective charges, dielectric permittivity tensors and interatomic force constants X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997) Elastic tensors, piezoelectric tensors, and force-response internal-strain tensors D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005) Non-linear responses X. Gonze and J.-P. Vigneron, PRB 39, 13120 (1989). M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005). Review paper S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). Computation of forces accurate force calculation C.T. Chan, K.P. Bohnen, and K.M. Ho, Phys. Rev. B 47, 4771 (1993) Pseudopotentials GTH pseudopotentials: S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). HGH pseudopotentials: C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). The Fritz-Haber-Institut package for generating pseudopotentials: M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999) "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional The free energy for different smearing schemes: S. de Gironcoli, Phys. Rev. B 51, 6773 (1995). Gaussian-Hermite smearing M. Methfessel and A.T. Paxton, Phys. Rev. B 40, 3616 (1989) An extensive presentation of different treatments, and the "cold smearing" technique N. Marzari, PhD dissertation, U. of Cambridge (1996). Available at http://nnn.mit.edu/phd N. Marzari et al, Phys. Rev. Lett. 82, 3296 (1999). The two papers describing the ABINIT project. First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). A brief introduction to the ABINIT software package X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Zeit. Kristallogr. 220, 558-562 (2005). The .pdf of the latter paper is available here. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web). The celebrated papers of Hohenberg, Kohn and Sham, introducing DFT P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965) Some review papers or books worth reading On ab-initio molecular dynamics and the band-by-band conjugate gradient algorithm : M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045-1097 (1992) The book by Richard M. Martin (published in Summer 2004), Cambridge University Press. Electronic Structure : Basic Theory and Practical Methods (ISBN: 0521782856) For details, see http://www.cambridge.org/uk/cata ... asp?isbn=0521782856 Stresses in LDA O.H. Nielsen and R.M. Martin, Phys. Rev. B 32, 3792 (1985). in GGA A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994). smearing of plane wave kinetic energy (this is not the algorithm implemented here, but it is close in spirit) M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995) Selected applications of the response function formalism SiO2 (quartz) X. Gonze, D.C. Allan, and M.P. Teter, Phys. Rev. Lett. 68, 3603 (1992) X. Gonze, J.-C. Charlier, D.C. Allan and M.P. Teter, Phys. Rev. B 50, 13035 (1994) C. Lee, X. Gonze, Phys. Rev. B 51, 8610 (1995) Si G.-M. Rignanese, J.-P. Michenaud and X. Gonze, Phys. Rev. B 53, 4488 (1996) BaTiO3 Ph. Ghosez, X. Gonze and J.-P. Michenaud, Ferroelectrics, 206 (1998) Sampling the Brillouin zone The Monkhorst and Pack grids H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976) Discussion of k points for the FHI98MD code : http://www.fhi-berlin.mpg.de/th/fhi98md/doc/main/node15.html Scheme for the convergence of the SCF cycles Potential based conjugate-gradient algorithm: X. Gonze, Phys. Rev. B 54, 4383 (1996) Description of another code based on the traditional SCF cycle, with preconditionning (VASP code): G. Kresse and J. Furthm/"uller, Comput. Mater. Science 6, 15 (1996). Still another SCF algorithm D.M. Bylander, L. Kleinman, and S. Lee, Phys. Rev. B 42, 1394 (1990). |
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