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Wave function theory formalisms [1-6] are applied to describe in an ab initio manner pertinent correlation effects on the energy bands of semiconductors and insulators. The formalisms are based on the construction of an effective local Hamiltonian which matrix elements between real-space correlated (N-1) or (N+1)-particle wave functions are used to express the correlated quasiparticle valence- and conduction band energies. To facilitate the actual calculation of the local Hamiltonian matrix elements, finite material models are utilized. Localized (projected) Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations are thereby employed. The correlated-energy bands of few insulating materials [3, 4, 6] will illustrate the performance of the formalism. Since the method relies on wave function theory, strong spin-orbit couplings pertinent for modeling the complex magnetic couplings in materials such as honeycomb oxides are straightforward to include. Work on adapting the formalism to the open-shell electronic structure of such materials is in progress.
[1] U. Birkenheuer, P. Fulde, and H. Stoll, Theor. Chem. Acc. 116, 398 (2006). [2] L. Hozoi, U. Birkenheuer, P. Fulde, A. Mitrushchenkov, and H. Stoll, Phys. Rev. B 76, 085109 (2007). [3] A. Stoyanova, L. Hozoi, P. Fulde, and H. Stoll, J. Chem. Phys. 131, 044119 (2009). [4] A. Stoyanova, L. Hozoi, P. Fulde, and H. Stoll, Phys. Rev. B, 83, 205119 (2011). [5] A. Stoyanova, C. Sousa, C. de Graaf, and R. Broer, Int. J. Quantum Chem. 106, 2444 (2006). [6] A. Stoyanova, A. Mitrushchenkov, L. Hozoi, H. Stoll, and P. Fulde, Phys. Rev. B, to be submitted |
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