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Non-perturbative embedding of local defects in crystalline materials
- Source :
- Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter, IOP Publishing, 2008, 20, pp.294213, Journal of Physics: Condensed Matter, 2008, 20, pp.294213
- Publication Year :
- 2007
-
Abstract
- We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the difference Q between the density matrix of the defective crystal and the density matrix of the perfect crystal, in a basis of precomputed maximally localized Wannier functions of the reference perfect crystal. This approach can be used within any semi-empirical or Density Functional Theory framework.<br />13 pages, 4 figures
- Subjects :
- Density matrix
[PHYS.MPHY]Physics [physics]/Mathematical Physics [math-ph]
FOS: Physical sciences
01 natural sciences
Crystal
[PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph]
Perfect crystal
[PHYS.COND.CM-GEN] Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other]
[MATH.MATH-MP]Mathematics [math]/Mathematical Physics [math-ph]
Quantum mechanics
0103 physical sciences
General Materials Science
[MATH.MATH-MP] Mathematics [math]/Mathematical Physics [math-ph]
0101 mathematics
010306 general physics
[PHYS.QPHY] Physics [physics]/Quantum Physics [quant-ph]
density functional theory
maximally localized Wannier functions
Mathematical Physics
Physics
Wannier function
Basis (linear algebra)
010102 general mathematics
crystal with a defect
Mathematical Physics (math-ph)
[PHYS.MPHY] Physics [physics]/Mathematical Physics [math-ph]
Condensed Matter Physics
Condensed Matter - Other Condensed Matter
31.10.+z
[PHYS.COND.CM-GEN]Physics [physics]/Condensed Matter [cond-mat]/Other [cond-mat.other]
Embedding
Density functional theory
Non-perturbative
Other Condensed Matter (cond-mat.other)
Subjects
Details
- Language :
- English
- ISSN :
- 09538984 and 1361648X
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter, Journal of Physics: Condensed Matter, IOP Publishing, 2008, 20, pp.294213, Journal of Physics: Condensed Matter, 2008, 20, pp.294213
- Accession number :
- edsair.doi.dedup.....23294e88d98d21405255a4e0572348c8