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Physical Review Letters

Volumn 74, Issue 10, 1995, Pages 1827-1830

Space-time method for ab initio calculations of self-energies and dielectric response functions of solids

(3) Rojas, H N a Godby, R W a Needs, R J a

a UNIVERSITY OF CAMBRIDGE (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000193939 PISSN: 00319007 EISSN: None Source Type: Journal
DOI: 10.1103/PhysRevLett.74.1827 Document Type: Article

Times cited : (249)

References (18)

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- Godby, R.W.¹ Schlüter, M.² Sham, L.J.³

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- Charlesworth, J.P.A.¹ Godby, R.W.² Needs, R.J.³

8
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- Hedin, L.¹

9
- 84927476908
- The quantities are not periodic in the six-dimensional vector (r,r′), so the transform is not simply a FFT, but the FFT forms the main computational component.

10
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- Footnote in the third paper of Ref. [c1].

11
- 0000678269
- (1994) Phys. Rev. B , vol.49 , pp. 8024
- Del Sole, R.¹ Reining, L.² Godby, R.W.³

12
- 0003718789
- (1991) Phys. Rev. B , vol.44 , pp. 2952
- Dahling, R.¹ van Haeringen, W.² Farid, B.³

13
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- (1994) Phys. Rev. B , vol.49 , pp. 8502
- Maddocks, N.E.¹ Godby, R.W.² Needs, R.J.³

14
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- We follow Hedin [c3] in introducing a small degree of self-consistency in the Green's function by shifting the Green's function in energy before inserting it into the GW expression.

15
- 84927465337
- Rojas, H.N.¹ Godby, R.W.²

16
- 84927480187
- For example, our calculated minimum band gap of silicon is 1.29 eV, and the direct gap at γ is 3.29 eV.

17
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- A minor exception is a very large unit cell, larger than the normal Rmax, in which Rmax may need to be increased somewhat to allow a correct description of nonlocal screening between all points within the unit cell for certain systems.

18
- 84927460304
- The matrix inversions and multiplications, which we perform in the reciprocal-space representation, scale as N3, but account for a very small fraction of the total time (less than 0.5% in silicon). For extremely large unit cells it would be advantageous to perform the matrix operations in real space.

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