388
W. Piskorz and F. Zasada
9. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77(18):3865. https://doi.org/10.1103/
PhysRevLett.77.3865
10. Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59(11):7413. https://link.aps.org/
doi/10.1103/PhysRevB.59.7413
11. Becke AD (1993) J Chem Phys 98(7):5648. https://doi.org/10.1063/1.464913https://doi.org/
10.1063/1.464913
12. Hood RQ, Chou M, Williamson A, Rajagopal G, Needs R (1998) Phys Rev B Condens
Matter Mater Phys 57(15):8972. https://doi.org/10.1103/PhysRevB.57.8972. https://link.aps.
org/doi/10.1103/PhysRevB.57.8972
13. Jones RO (2006) In: Grotendorst J, Blügel, Marx D (eds) Computational nanoscience: do
it yourself! (John von Neumann Institute for Computing, Jülich 2006), Chap 31, pp 45–70.
https://doi.org/10.1007/978-3-642-86105-5
14. Dreizler RM, Gross EKU (1990) Density functional theory. Springer. https://doi.org/10.1007/
978-3-642-86105-5. https://link.springer.com/book/10.1007/978-3-642-86105-5
15. Sodupe M, Bertran J, Rodriguez-Santiago L, Baerends EJ (1999) J Phys Chem A 103(1):166.
https://doi.org/10.1021/jp983195u
16. de I, Moreira PR, Illas F, Martin RL (2002) Phys Rev B Condens Matter Mater Phys
65(15):1551021. https://doi.org/10.1103/PhysRevB.65.155102. https://link.aps.org/doi/10.
1103/PhysRevB.65.155102
17. Austin IG, Mott NF (1970) Science 168(3927):71. https://doi.org/10.1126/science.168.3927.
71. http://www.sciencemag.org/cgi/doi/10.1126/science.168.3927.71
18. Himmetoglu B, Floris A, De Gironcoli S, Cococcioni M (2014) Int J Quantum Chem
114(1):14. http://doi.wiley.com/10.1002/qua.24521
19. Anisimov VI, Zaanen J, Andersen OK (1991) Phys Rev B 44(3):943. https://link.aps.org/doi/
10.1103/PhysRevB.44.943
20. Anisimov VI, Aryasetiawan F, Liechtenstein A (1997) J Phys Condens Matter 9(4):767.
https://doi.org/10.1088/0953-8984/9/4/002. http://stacks.iop.org/0953-8984/9/i=4/a=002?
key=crossref.fb949d5eca1b7900b10858389e3ab0c7
21. Cococcioni M (2012) In: Pavarini E, Koch E, Anders F, Jarrell M (eds) Correlated electrons:
from models to materials modeling and simulation, Chap. 4. Forschungszentrum, Juelich, p.
40. http://www.cond-mat.de/events/correl12
22. Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Phys Rev
B 57(3):1505. https://doi.org/10.1103/PhysRevB.57.1505. https://link.aps.org/doi/10.1103/
PhysRevB.57.1505
23. Faber C, Boulanger P, Duchemin I, Attaccalite C, Blase X (2013) J Chem Phys
139(19):194308. https://doi.org/10.1063/1.4830236. https://doi.org/10.1063/1.4830236
24. Aryasetiawan F, Gunnarsson O (1998) Rep Prog Phys 61(3):237 (1998). http://stacks.iop.org/
0034-4885/61/i=3/a=002
25. Loschen C, Carrasco J, Neyman KM, Illas F (2007) Phys Rev B 75(3):35115.
https://doi.org/10.1103/PhysRevB.75.035115.
http://reichling.physik.uos.de/download_
paper.php?paper=PhysRevB75p035115(2007)_Loschen.pdf%5Cn%3CGotoISI%3E://
000243895400048
26. Loschen C, Carrasco J, Neyman KM, Illas F (2011) Phys Rev B 84:199906. https://doi.org/
10.1103/PhysRevB.75.035115
27. Da Silva JL, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G (2007) Phys Rev B Condens
Matter Mater Phys 75(4):45121. https://doi.org/10.1103/PhysRevB.75.045121. https://link.
aps.org/doi/10.1103/PhysRevB.75.045121
28. Ganduglia-Pirovano MV, Da Silva JLF, Sauer J (2009) Phys Rev Lett 102(2):026101. https://
doi.org/10.1103/PhysRevLett.102.026101. https://link.aps.org/doi/10.1103/PhysRevLett.
102.026101
29. Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2009) Phys Rev Lett 102(12):126403. https://
doi.org/10.1103/PhysRevLett.102.126403.
http://link.aps.org/doi/10.1103/PhysRevLett.
102.126403
W. Piskorz and F. Zasada
9. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77(18):3865. https://doi.org/10.1103/
PhysRevLett.77.3865
10. Hammer B, Hansen LB, Nørskov JK (1999) Phys Rev B 59(11):7413. https://link.aps.org/
doi/10.1103/PhysRevB.59.7413
11. Becke AD (1993) J Chem Phys 98(7):5648. https://doi.org/10.1063/1.464913https://doi.org/
10.1063/1.464913
12. Hood RQ, Chou M, Williamson A, Rajagopal G, Needs R (1998) Phys Rev B Condens
Matter Mater Phys 57(15):8972. https://doi.org/10.1103/PhysRevB.57.8972. https://link.aps.
org/doi/10.1103/PhysRevB.57.8972
13. Jones RO (2006) In: Grotendorst J, Blügel, Marx D (eds) Computational nanoscience: do
it yourself! (John von Neumann Institute for Computing, Jülich 2006), Chap 31, pp 45–70.
https://doi.org/10.1007/978-3-642-86105-5
14. Dreizler RM, Gross EKU (1990) Density functional theory. Springer. https://doi.org/10.1007/
978-3-642-86105-5. https://link.springer.com/book/10.1007/978-3-642-86105-5
15. Sodupe M, Bertran J, Rodriguez-Santiago L, Baerends EJ (1999) J Phys Chem A 103(1):166.
https://doi.org/10.1021/jp983195u
16. de I, Moreira PR, Illas F, Martin RL (2002) Phys Rev B Condens Matter Mater Phys
65(15):1551021. https://doi.org/10.1103/PhysRevB.65.155102. https://link.aps.org/doi/10.
1103/PhysRevB.65.155102
17. Austin IG, Mott NF (1970) Science 168(3927):71. https://doi.org/10.1126/science.168.3927.
71. http://www.sciencemag.org/cgi/doi/10.1126/science.168.3927.71
18. Himmetoglu B, Floris A, De Gironcoli S, Cococcioni M (2014) Int J Quantum Chem
114(1):14. http://doi.wiley.com/10.1002/qua.24521
19. Anisimov VI, Zaanen J, Andersen OK (1991) Phys Rev B 44(3):943. https://link.aps.org/doi/
10.1103/PhysRevB.44.943
20. Anisimov VI, Aryasetiawan F, Liechtenstein A (1997) J Phys Condens Matter 9(4):767.
https://doi.org/10.1088/0953-8984/9/4/002. http://stacks.iop.org/0953-8984/9/i=4/a=002?
key=crossref.fb949d5eca1b7900b10858389e3ab0c7
21. Cococcioni M (2012) In: Pavarini E, Koch E, Anders F, Jarrell M (eds) Correlated electrons:
from models to materials modeling and simulation, Chap. 4. Forschungszentrum, Juelich, p.
40. http://www.cond-mat.de/events/correl12
22. Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Phys Rev
B 57(3):1505. https://doi.org/10.1103/PhysRevB.57.1505. https://link.aps.org/doi/10.1103/
PhysRevB.57.1505
23. Faber C, Boulanger P, Duchemin I, Attaccalite C, Blase X (2013) J Chem Phys
139(19):194308. https://doi.org/10.1063/1.4830236. https://doi.org/10.1063/1.4830236
24. Aryasetiawan F, Gunnarsson O (1998) Rep Prog Phys 61(3):237 (1998). http://stacks.iop.org/
0034-4885/61/i=3/a=002
25. Loschen C, Carrasco J, Neyman KM, Illas F (2007) Phys Rev B 75(3):35115.
https://doi.org/10.1103/PhysRevB.75.035115.
http://reichling.physik.uos.de/download_
paper.php?paper=PhysRevB75p035115(2007)_Loschen.pdf%5Cn%3CGotoISI%3E://
000243895400048
26. Loschen C, Carrasco J, Neyman KM, Illas F (2011) Phys Rev B 84:199906. https://doi.org/
10.1103/PhysRevB.75.035115
27. Da Silva JL, Ganduglia-Pirovano MV, Sauer J, Bayer V, Kresse G (2007) Phys Rev B Condens
Matter Mater Phys 75(4):45121. https://doi.org/10.1103/PhysRevB.75.045121. https://link.
aps.org/doi/10.1103/PhysRevB.75.045121
28. Ganduglia-Pirovano MV, Da Silva JLF, Sauer J (2009) Phys Rev Lett 102(2):026101. https://
doi.org/10.1103/PhysRevLett.102.026101. https://link.aps.org/doi/10.1103/PhysRevLett.
102.026101
29. Jiang H, Gomez-Abal RI, Rinke P, Scheffler M (2009) Phys Rev Lett 102(12):126403. https://
doi.org/10.1103/PhysRevLett.102.126403.
http://link.aps.org/doi/10.1103/PhysRevLett.
102.126403