metaheuristic Firefly algorithsm; orbital occupation; DFT
Abstract :
[en] We present the use and implementation of the firefly algorithm to help in scanning the multiple metastable minima of orbital occupations in density functional theory (DFT) plus Hubbard U correction and to identify the ground state occupations in strongly correlated materials. We show the application of this implementation with the Abinit code on KCoF3 and UO2 crystals, which are typical d and f electron systems with numerous occupation minima. We demonstrate the validity and performance of the method by comparing with previous methodologies. The method is general and can be applied to any code using constrained occupation matrices.
Research center :
QMAT, CESAM, PhyTheMa
Disciplines :
Physics
Author, co-author :
Payne, Adam; West Virginia University
Avedano-Franco, Guillermo; West Virginia University
A. J. Cohen P. Mori-Sánchez W. Yang J. Chem. Phys. 2008 129 121104
A. J. Cohen P. Mori-Sánchez W. Yang Science 2008 321 792 794
J. P. Perdew A. Zunger Phys. Rev. B: Condens. Matter Mater. Phys. 1981 23 5048 5079
A. Filippetti N. A. Spaldin Phys. Rev. B: Condens. Matter Mater. Phys. 2003 67 125109
M. Cococcioni, The LDA+ U Approach: A Simple Hubbard Correction for Correlated Ground States, in Correlated Electrons: From Models to Materials Modeling and Simulation, ed., E. Pavarini, E. Koch, A. Frithjof, and, M. Jarrell, 2012
V. I. Anisimov F. Aryasetiawan A. I. Lichtenstein J. Phys.: Condens. Matter 1997 9 767 808
S. Grimme J. Chem. Phys. 2006 124 034108
F. Tran P. Blaha K. Schwarz P. Novák Phys. Rev. B: Condens. Matter Mater. Phys. 2006 74 155108
V. I. Anisimov A. I. Poteryaev M. A. Korotin A. O. Anokhin G. Kotliar J. Phys.: Condens. Matter 1997 9 7359 7367
G. Kotliar S. Y. Savrasov K. Haule V. S. Oudovenko O. Parcollet C. A. Marianetti Rev. Mod. Phys. 2006 78 865 951
A. Georges G. Kotliar W. Krauth M. J. Rozenberg Rev. Mod. Phys. 1996 68 13 125
H. Park A. J. Millis C. A. Marianetti Phys. Rev. B: Condens. Matter Mater. Phys. 2014 90 235103
P. Larson W. R. L. Lambrecht A. Chantis M. van Schilfgaarde Phys. Rev. B: Condens. Matter Mater. Phys. 2007 75 045114
B. Dorado B. Amadon M. Freyss M. Bertolus Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 235125
G. Jomard B. Amadon F. Bottin M. Torrent Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 075125
B. Amadon F. Jollet M. Torrent Phys. Rev. B: Condens. Matter Mater. Phys. 2008 77 155104
H. Y. Geng Y. Chen Y. Kaneta M. Kinoshita Q. Wu Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 094106
G. Avendaño Franco A. H. Romero J. Chem. Theory Comput. 2016 12 3416 3428
A. Payne G. Avendaño Franco E. Bousquet A. H. Romero J. Chem. Theory Comput. 2018 14 4455 4466
D. K. Hoffman R. C. Raffenetti K. Ruedenberg J. Math. Phys. 1972 13 528 533
X. Gonze B. Amadon P.-M. Anglade J.-M. Beuken F. Bottin P. Boulanger F. Bruneval D. Caliste R. Caracas M. Côté T. Deutsch L. Genovese P. Ghosez M. Giantomassi S. Goedecker D. Hamann P. Hermet F. Jollet G. Jomard S. Leroux M. Mancini S. Mazevet M. Oliveira G. Onida Y. Pouillon T. Rangel G.-M. Rignanese D. Sangalli R. Shaltaf M. Torrent M. Verstraete G. Zerah J. Zwanziger Comput. Phys. Commun. 2009 180 2582 2615
X. Gonze G. Rignanese M. Verstraete J. Betiken Y. Pouillon R. Caracas F. Jollet M. Torrent G. Zerah M. Mikami P. Ghosez M. Veithen J.-Y. Raty V. Olevano F. Bruneval L. Reining R. Godby G. Onida D. Hamann D. Allan Z. Kristallogr. 2005 220 558 562
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 P. Ghosez J.-Y. Raty D. Allan Comput. Mater. Sci. 2002 25 478 492
M. Torrent F. Jollet F. Bottin G. Zérah X. Gonze Comput. Mater. Sci. 2008 42 337 351
X. Gonze F. Jollet F. A. Araujo D. Adams B. Amadon T. Applencourt C. Audouze J.-M. Beuken J. Bieder A. Bokhanchuk et al. Comput. Phys. Commun. 2016 205 106 131
J. P. Perdew Int. J. Quantum Chem. 1985 28 497 523
M. van Setten M. Giantomassi E. Bousquet M. Verstraete D. Hamann X. Gonze G.-M. Rignanese Comput. Phys. Commun. 2018 226 39 54
F. Jollet M. Torrent N. Holzwarth Comput. Phys. Commun. 2014 185 1246 1254
V. I. Anisimov O. Gunnarsson Phys. Rev. B: Condens. Matter Mater. Phys. 1991 43 7570 7574
A. I. Liechtenstein V. I. Anisimov J. Zaanen Phys. Rev. B: Condens. Matter Mater. Phys. 1995 52 R5467 R5470
A. Liechtenstein M. Katsnelson V. Antropov V. Gubanov J. Magn. Magn. Mater. 1987 67 65 74
A. A. Mostofi J. R. Yates G. Pizzi Y.-S. Lee I. Souza D. Vanderbilt N. Marzari Comput. Phys. Commun. 2014 185 2309 2310
D. M. Korotin V. V. Mazurenko V. I. Anisimov S. V. Streltsov Phys. Rev. B: Condens. Matter Mater. Phys. 2015 91 224405
K. Knox Acta Crystallogr. 1961 14 583 585
T. M. Holden W. J. L. Buyers E. C. Svensson R. A. Cowley M. T. Hutchings D. Hukin R. W. H. Stevenson J. Phys. C: Solid State Phys. 1971 4 2127 2138
A. Jain S. P. Ong G. Hautier W. Chen W. D. Richards S. Dacek S. Cholia D. Gunter D. Skinner G. Ceder K. A. Persson APL Mater. 2013 1 011002
G. Pari S. Mathi Jaya R. Asokamani Phys. Rev. B: Condens. Matter Mater. Phys. 1994 50 8166 8169
V. Manivannan P. Parhi J. W. Kramer Bull. Mater. Sci. 2008 31 987 993
D. Breed K. Gilijamse A. Miedema Physica 1969 45 205 216
T. Onishi Y. Yoshioka e-J. Surf. Sci. Nanotechnol. 2007 5 17 19
S.-W. Yu J. G. Tobin J. C. Crowhurst S. Sharma J. K. Dewhurst P. Olalde-Velasco W. L. Yang W. J. Siekhaus Phys. Rev. B: Condens. Matter Mater. Phys. 2011 83 165102
R. Caciuffo G. Amoretti P. Santini G. H. Lander J. Kulda P. d. V. Du Plessis Phys. Rev. B: Condens. Matter Mater. Phys. 1999 59 13892 13900
A. M. Chaka G. A. Oxford J. E. Stubbs P. J. Eng J. R. Bargar Comput. Theor. Chem. 2012 987 90 102
J. P. Allen G. W. Watson Phys. Chem. Chem. Phys. 2014 16 21016 21031
B. Dorado G. Jomard M. Freyss M. Bertolus Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 035114
