2018•Journal of Physics Conference SeriesOpen access

Modeling of C60 pseudopotential with the different basis sets

K. B. Agapev, Ivan I. Vrubel, Полозков Роман Григорьевич, V. K. Ivanov

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Abstract

As a result of ab-initio -based calculations, we can purpose the description of the fullerene C 60 in term of pseudopotential. In the paper, the results of calculations based on the basis set composed of atomic orbitals and plane waves basis set have been compared. Also, the pseudopotential was approximated by analytical function, which can be applied in future calculation

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As a result of ab-initio -based calculations, we can purpose the description of the fullerene C 60 in term of pseudopotential. In the paper, the results of calculations based on the basis set composed of atomic orbitals and plane waves basis set have been compared. Also, the pseudopotential was approximated by analytical function, which can be applied in future calculation

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Available abstract

As a result of ab-initio -based calculations, we can purpose the description of the fullerene C 60 in term of pseudopotential. In the paper, the results of calculations based on the basis set composed of atomic orbitals and plane waves basis set have been compared. Also, the pseudopotential was approximated by analytical function, which can be applied in future calculation

Key concepts: Pseudopotential, Basis set, Basis (linear algebra), Atomic orbital, Wave function, Set (abstract data type), Plane wave, Ab initio

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