Variationally optimized orthogonalized associated Laguerre basis applied to calculate exaction energies and wave functions in a freestanding monolayerMoS2
Received date: 2020-11-08
Revised date: 2021-02-03
Online published: 2021-09-24
by an ex- act diagonalization method based on a variationally optimized
orthogonalized associated Laguerre basis. The dielectric screening effect breaks the SO(3)
symmetry, which leads to the fact the exaction energies appear in an a-
nomalous energy ordering of the orbital angular momentum. The method uses associated
Laguerre polynomials to
construct orthogonal basis functions that satisfy both bound and continuum states
automatically and the analytical expressions for the matrix elements of the Hamiltonian are derived. The rate of convergence depends
not only on the number of basis functions but also on the variational parameter. In the case of
variational optimization, the conver- gences are surprisingly fast and show the reliability of
the method. Using the orthogonalized associated Laguerre ba-sis can reduce considerably the basis size and computational cost. Our calculated
eigenenergies with even a small number of basis functions are in excellent agreement with the
results available in the literature. The variationally op- timized orthogonalized associated
Laguerre basis is proven to be suitable for the accurate description of exaction in
two-dimensional materials and atomic physics.
WU Shu-dong, WANG Qiang, CHENG Li-wen . Variationally optimized orthogonalized associated Laguerre basis applied to calculate exaction energies and wave functions in a freestanding monolayerMoS2[J]. College Physics, 2021 , 40(9) : 5 . DOI: 10.16854 / j.cnki.1000- 0712.200495
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