Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
โ Scribed by Lichtenstein, A. I.; Katsnelson, M. I.
- Book ID
- 121239027
- Publisher
- The American Physical Society
- Year
- 1998
- Tongue
- English
- Weight
- 238 KB
- Volume
- 57
- Category
- Article
- ISSN
- 1098-0121
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๐ SIMILAR VOLUMES
Dedicated to Professor Dr. Roland Zimmermann on the occasion of his 60th birthday Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green's function approach are
Mean-field theory of the non-superconducting phase of the high-T c cuprates is formulated within the effective t-t 0 -t 00 -J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation
Large scale ab initio wavefunctions are used to study the transition probabilities between low-lying states of the BN molcculc. The square of the electronic transition dipole moment , 1 IR, I', is computed as a function of the Internuclear distance tkN, from which the radiative lifetimes for the lo