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Volumn 52, Issue 4, 1995, Pages

Real-space adaptive-coordinate electronic-structure calculations

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000544586 PISSN: 01631829 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevB.52.R2229 Document Type: Article

Times cited : (154)

References (19)

1
- 84956246254
- Adaptive Riemannian Metric for Plane-Wave Electronic-Structure Calculations
- (1992) Europhysics Letters (EPL) , vol.19 , pp. 617
- Gygi, F.¹

7
- 0001336950
- See e.g.
- (1994) Phys. Rev. B , vol.50 , pp. 4316
- Mauri, F.¹ Galli, G.²

9
- 0003491625
- This amounts to representing ψ as a relative tensor of degree 1/2. For a detailed account of the properties of relative tensors, see, e.g., Dover, New York
- (1989) Tensors, Differential Forms and Variational Principles
- Lovelock, D.¹ Rund, H.²

12
- 84926564826
- We use linear interpolation as the multigrid prolongation operator P, and a ``full weighting'' restriction R, i.e., R=Psup dagger. Smoothing of the solution is done by Jacobi iterations. Five to ten W cycles are performed at each self consistency iteration of the Kohn Sham equations to reduce the root mean square residual to O(10-9) a.u. For a description of the multigrid method, see, e.g., W. Hackbusch, Multi Grid Methods and Applications, Springer Series in Computational Mathematics Vol. 4 (Springer, Berlin 1985).

14
- 0003669549
- edited by, H. L. Anderson, American Institute of Physics, New York
- (1981) Physics Vade Mecum
- Harmony, M.D.¹

16
- 34047107077
- Van Nostrand, London, Vol. II.
- (1968) Molecular Spectra and Molecular Structure
- Herzberg, G.¹

17
- 0000376970
- (1971) J. Mol. Spectrosc. , vol.40 , pp. 337
- Cihla, Z.¹ Chedin, A.²

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