Orthogonalities by a full-operator formalism for Density Functional Theory and alloy analyses considering excited-state properties

Fukushima, Kimichika

doi:10.51094/jxiv.3389

##article.authors##

Fukushima, Kimichika South Konandai Science Research

DOI:

https://doi.org/10.51094/jxiv.3389

キーワード:

density functional theory (DFT)、 orthogonality、 excited states、 Slater's transition state theory、 Gaussian quadratures

抄録

Density-functional theory (DFT) calculations now can be used for both the ground and excited states, because the theorems apply to both states at the same level. In the previous paper, it was described that on the first principle, state vectors are orthogonal, when the Hamiltonian is common. This paper presents the common DFT Hamiltonian rewritten using operators represented by one-electron orbitals of plane waves. As reported in the subsection on achievements in numerical integrations, the calculations were advanced yielding the results comparable to those derived using increased integral points. For transition energies, Slater's transition state theory with electronic relaxations was employed at the same level without pure ground-state electronic densities. Then, the author reports calculations for aluminum-silicon alloys, using cluster (sets of atoms) models. Potential (total) energies were calculated, showing that both the ground and low-lying excited states form alloys without dissociations nor additional thermal activations near the equilibrium distance.

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There are no conflicts of interest to declare. \par

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