SCOPUS 정보 검색 플랫폼

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 3, 2008, Pages

Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level

(4) Audouze, Christophe a Jollet, François b Torrent, Marc b Gonze, Xavier c

a ECOLE CENTRALE PARIS (France)

b DIF (France)

c UNIVERSITÉ CATHOLIQUE DE LOUVAIN (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 46749089601 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.78.035105 Document Type: Article

Times cited : (24)

References (25)

1
- 85188489071
- See, e.g., Cambridge University Press, Cambridge
- See, e.g., R. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
- (2004) Electronic Structure: Basic Theory and Practical Methods
- Martin, R.¹

2
- 0000111746
- PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861
- S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.58.1861 58, 1861 (1987).
- (1987) Phys. Rev. Lett. , vol.58 , pp. 1861
- Baroni, S.¹ Giannozzi, P.² Testa, A.³

3
- 0035535380
- For a review, see RMPHAT 0034-6861 10.1103/RevModPhys.73.515
- For a review, see S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
- (2001) Rev. Mod. Phys. , vol.73 , pp. 515
- Baroni, S.¹ De Gironcoli, S.² Dal Corso, A.³ Giannozzi, P.⁴

4
- 20144382232
- For a recent primer, see ZEKRDZ 0044-2968 10.1524/zkri.220.5.458.65077
- For a recent primer, see X. Gonze, G.-M. Rignanese, and R. Caracas, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.458.65077 220, 458 (2005).
- (2005) Z. Kristallogr. , vol.220 , pp. 458
- Gonze, X.¹ Rignanese, G.-M.² Caracas, R.³

5
- 33748544874
- PLRAAN 1050-2947 10.1103/PhysRevA.52.1096
- X. Gonze, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.1096 52, 1096 (1995)
- (1995) Phys. Rev. a , vol.52 , pp. 1096
- Gonze, X.¹

6
- 33744926600
- PLRAAN 1050-2947 10.1103/PhysRevA.54.4591
- X. Gonze, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.54.4591 54, 4591 (E) (1996).
- (1996) Phys. Rev. a , vol.54 , pp. 4591
- Gonze, X.¹

7
- 20544463457
- PRBMDO 0163-1829 10.1103/PhysRevB.41.7892
- D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
- (1990) Phys. Rev. B , vol.41 , pp. 7892
- Vanderbilt, D.¹

8
- 46749155768
- The PWSCF/PHONON software, which implements DFPT for norm-conserving pseudopotentials as well as ultrasoft pseudopotentials, is available at
- The PWSCF/PHONON software, which implements DFPT for norm-conserving pseudopotentials as well as ultrasoft pseudopotentials, is available at http://www.pwscf.org

9
- 20144375330
- It is a part of the QUANTUM-ESPRESSO package, see ZEKRDZ 0044-2968 10.1524/zkri.220.5.574.65062
- It is a part of the QUANTUM-ESPRESSO package, see S. Scandolo, P. Giannozzi, C. Cavazzoni, S. de Gironcoli, A. Pasquarello, and S. Baroni, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.574.65062 220, 574 (2005).
- (2005) Z. Kristallogr. , vol.220 , pp. 574
- Scandolo, S.¹ Giannozzi, P.² Cavazzoni, C.³ De Gironcoli, S.⁴ Pasquarello, A.⁵ Baroni, S.⁶

10
- 46749157228
- The ABINIT software, which implements DFPT for norm-conserving pseudopotentials, and soon for PAW, is available at
- The ABINIT software, which implements DFPT for norm-conserving pseudopotentials, and soon for PAW, is available at http://www.abinit.org

11
- 0036827661
- See CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7
- See 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, and D.C. Allan. Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(02)00325-7 25, 478 (2002)
- (2002) Comput. Mater. Sci. , vol.25 , pp. 478
- Gonze, X.¹ Beuken, J.-M.² Caracas, R.³ Detraux, F.⁴ Fuchs, M.⁵ Rignanese, G.-M.⁶ Sindic, L.⁷ Verstraete, M.⁸ Zerah, G.⁹ Jollet, F.¹⁰ Torrent, M.¹¹ Roy, A.¹² Mikami, M.¹³ Ghosez, Ph.¹⁴ Raty, J.-Y.¹⁵ Allan, D.C.¹⁶

12
- 20144367100
- ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066
- 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, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5. 558.65066 220, 558 (2005).
- (2005) Z. Kristallogr. , vol.220 , pp. 558
- Gonze, X.¹ Rignanese, G.-M.² Verstraete, M.³ Beuken, J.-M.⁴ Pouillon, Y.⁵ Caracas, R.⁶ Jollet, F.⁷ Torrent, M.⁸ Zerah, G.⁹ Mikami, M.¹⁰ Ghosez, Ph.¹¹ Veithen, M.¹² Raty, J.-Y.¹³ Olevano, V.¹⁴ Bruneval, F.¹⁵ Reining, L.¹⁶ Godby, R.¹⁷ Onida, G.¹⁸ Hamann, D.R.¹⁹ Allan, D.C.²⁰ more..

13
- 25744460922
- PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
- P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blöchl, P.E.¹

14
- 0011236321
- PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
- G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
- (1999) Phys. Rev. B , vol.59 , pp. 1758
- Kresse, G.¹ Joubert, D.²

15
- 0001667416
- PRBMDO 0163-1829 10.1103/PhysRevB.55.2005
- N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.2005 55, 2005 (1997).
- (1997) Phys. Rev. B , vol.55 , pp. 2005
- Holzwarth, N.A.W.¹ Matthews, G.E.² Dunning, R.B.³ Tackett, A.R.⁴ Zeng, Y.⁵

16
- 40249084164
- CMMSEM 0927-0256 10.1016/j.commatsci.2007.07.020
- M. Torrent, F. Jollet, F. Bottin, G. Zérah, and X. Gonze, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2007.07.020 42, 337 (2008).
- (2008) Comput. Mater. Sci. , vol.42 , pp. 337
- Torrent, M.¹ Jollet, F.² Bottin, F.³ Zérah, G.⁴ Gonze, X.⁵

17
- 34247648401
- PRBMDO 0163-1829 10.1103/PhysRevB.47.10142
- K. Laasonen, A. Pasquarello, R. Car, C. Lee, and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.10142 47, 10142 (1993).
- (1993) Phys. Rev. B , vol.47 , pp. 10142
- Laasonen, K.¹ Pasquarello, A.² Car, R.³ Lee, C.⁴ Vanderbilt, D.⁵

18
- 33744943839
- PRBMDO 0163-1829 10.1103/PhysRevB.73.235101
- C. Audouze, F. Jollet, M. Torrent, and X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.235101 73, 235101 (2006).
- (2006) Phys. Rev. B , vol.73 , pp. 235101
- Audouze, C.¹ Jollet, F.² Torrent, M.³ Gonze, X.⁴

19
- 0000935680
- PLRAAN 1050-2947 10.1103/PhysRevA.52.1086
- X. Gonze, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.1086 52, 1086 (1995).
- (1995) Phys. Rev. a , vol.52 , pp. 1086
- Gonze, X.¹

20
- 0000006373
- PRBMDO 0163-1829 10.1103/PhysRevB.56.R11369
- A. Dal Corso, A. Pasquarello, and A. Baldereschi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.R11369 56, R11369 (1997).
- (1997) Phys. Rev. B , vol.56 , pp. 11369
- Dal Corso, A.¹ Pasquarello, A.² Baldereschi, A.³

21
- 0035894105
- PRBMDO 0163-1829 10.1103/PhysRevB.64.235118
- A. Dal Corso, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235118 64, 235118 (2001).
- (2001) Phys. Rev. B , vol.64 , pp. 235118
- Dal Corso, A.¹

22
- 37649026750
- PRBMDO 0163-1829 10.1103/PhysRevB.69.235102
- P. Umari, X. Gonze, and A. Pasquarello, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.235102 69, 235102 (2004).
- (2004) Phys. Rev. B , vol.69 , pp. 235102
- Umari, P.¹ Gonze, X.² Pasquarello, A.³

23
- 46749084549
- We choose to follow the notation of Kresse and Joubert (Ref.), which is more convenient for a comparison with PAW coefficients in the present paper. Indeed, this notation avoids confusion with the notation (0) used for DFPT, as we consider unperturbed quantities in Sec. 2. Let us also mention that we do not consider the species to which each atom belongs, for the sake of simplicity, avoiding the notation γ (I).
- We choose to follow the notation of Kresse and Joubert (Ref.), which is more convenient for a comparison with PAW coefficients in the present paper. Indeed, this notation avoids confusion with the notation (0) used for DFPT, as we consider unperturbed quantities in Sec. 2. Let us also mention that we do not consider the species to which each atom belongs, for the sake of simplicity, avoiding the notation γ (I).

24
- 0001677027
- PRLTAO 0031-9007 10.1103/PhysRevLett.68.3603
- X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.3603 68, 3603 (1992)
- (1992) Phys. Rev. Lett. , vol.68 , pp. 3603
- Gonze, X.¹ Allan, D.C.² Teter, M.P.³

25
- 0001084315
- PRBMDO 0163-1829 10.1103/PhysRevB.55.10337
- X. Gonze, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.10337 55, 10337 (1997).
- (1997) Phys. Rev. B , vol.55 , pp. 10337
- Gonze, X.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.