Modeling of C60 pseudopotential with the different basis sets
K. B. Agapev, Ivan I. Vrubel, Полозков Роман Григорьевич, V. K. Ivanov
Abstract
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K. B. Agapev, Ivan I. Vrubel, Полозков Роман Григорьевич, V. K. Ivanov
Abstract
Open-access reader
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
Key concepts: Pseudopotential, Basis set, Basis (linear algebra), Atomic orbital, Wave function, Set (abstract data type), Plane wave, Ab initio