Correlation corrections based on the Schrödinger equation with a local potential

Glushkov, V. N.; Fesenko, S. I.

doi:10.1134/s0030400x06030015

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Mbpt Based On the Ks Es Orbitals1

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2007

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“…A good agreement of the total energies computed with the exchange‐only OEP method and the HF one and also high overlap between single determinantal wave functions built on the KS and HF orbitals (see, e.g. 51, 52) naturally leads to an idea to use the MP‐like PT based on the KS orbitals (2) for incorporating correlation effects.…”

Section: Mbpt Based On the Ks Es Orbitalsmentioning

confidence: 99%

Constrained optimized potential method and second‐order correlation energy for excited states

Glushkov¹,

Gidopoulos

2007

Int J of Quantum Chemistry

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An optimized effective potential (OEP) approach based on density functional theory for individual excited states and a simple to implement method which takes the orthogonality constraints into account (TOCIA) for the Kohn-Sham determinants is developed with the aim of constructing the orbital-dependent correlation energy corrections. It is shown that the TOCIA methodology makes it possible to apply both the OEP experience and the perturbative second-order correction for the ground state to the excited state problem with the same computational effort. A performance of the proposed method is demonstrated by calculations of excitation energies for the Li atom and HeH and LiHe molecules at the different levels of approximation.

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Section: Mbpt Based On the Ks Es Orbitalsmentioning

confidence: 99%