SCOPUS 정보 검색 플랫폼

Volumn 43, Issue 8, 1991, Pages 6411-6422

All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34547379997 PISSN: 01631829 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevB.43.6411 Document Type: Article

Times cited : (276)

References (32)

1
- 10644250257
- (1964) Phys. Rev. , vol.136 , pp. B864
- Hohenberg, P.¹ Kohn, W.²

3
- 0003451211
- edited by, S. Lundqvist, N. H. March, Plenum, New York
- (1983) Theory of the Inhomogeneous Electron Gas

5
- 0001512030
- (1975) J. Phys. F , vol.5 , pp. 2041
- Koelling, D.D.¹ Arbman, G.O.²

8
- 0000068098
- (1985) Phys. Rev. Lett. , vol.55 , pp. 1200
- Wei, S.-H.¹ Krakauer, H.²

10
- 33646638059
- For a recent review, see
- (1989) Comput. Phys. Rep. , vol.9 , pp. 115
- Pickett, W.E.¹

11
- 33744589690
- Simple formula for the atomic forces in the augmented-plane-wave method
- A recent publication [, ] provides a formulation for force calculation in the LAPW method that, however, does not have the muffin-tin surface contribution that we find here. Also no actual calculations are described in the paper. An earlier paper [, 75, 3904, ] reported force calculations using localized muffin-tin basis functions. The surface discontinuity is not taken into account and the results appear to be less than satisfactory., J. Harris, R. O. Jones, J. E. Muller, J. Chem. Phys.
- (1981) Physical Review B , vol.40 , pp. 1560
- Soler, J.M.¹ Williams, A.R.²

12
- 0003996281
- Deuieke, Leipzig
- (1937) Einfuhrung in die Quantenchemie , pp. 285
- Hellmann, H.¹

14
- 84931507903
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules
- (1969) Molecular Physics , vol.17 , pp. 197
- Pulay, P.¹

15
- 33645608533
- (1979) J. Phys. C , vol.12 , pp. 4409
- Ihm, J.¹ Zunger, A.² Cohen, M.L.³

16
- 0001001490
- (1983) Phys. Rev. Lett. , vol.50 , pp. 1684
- Bendt, P.¹ Zunger, A.²

18
- 84926595773
- (1990) Bull. Am. Phys. Soc. , vol.35 , pp. 551
- Yu, R.¹ Krakauer, H.²

20
- 84926556575
- Due to the use of finite k sampling and temperature (Gaussing) broadening in practical calculations, a small but finite value remains.

22
- 36749120550
- Solution of Poisson’s equation: Beyond Ewald-type methods
- (1981) Journal of Mathematical Physics , vol.22 , pp. 2433
- Weinert, M.¹

23
- 12344328934
- (1973) Phys. Rev. B , vol.8 , pp. 5747
- Chadi, D.J.¹ Cohen, M.L.²

24
- 1842816907
- (1976) Phys. Rev. B , vol.13 , pp. 5188
- Monkhorst, H.J.¹ Pack, J.D.²

25
- 4243456412
- (1977) Phys. Rev. B , vol.16 , pp. 1748
- Monkhorst, H.J.¹ Pack, J.D.²

27
- 33744613889
- (1982) Phys. Rev. B , vol.26 , pp. 3259
- Yin, M.T.¹ Cohen, M.L.²

28
- 0003754551
- IAEA, Vienna, 37 room–temperature measurement
- (1963) Inelastic Scattering of Neutrons in Solids and Liquids , vol.2
- Dolling, G.¹

31
- 0005731668
- (1991) Phys. Rev. B , vol.43 , pp. 1441
- Singh, D.¹ Krakauer, H.²

32
- 0348120415
- (1971) J. Phys. C , vol.4 , pp. 2064
- Hedin, L.¹ Lundqvist, B.I.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.