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Article Dans Une Revue SIAM Journal on Scientific Computing Année : 2021

Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry

Mi-Song Dupuy
Gero Friesecke

Résumé

In this article, a numerical analysis of the projector augmented-wave (PAW) method is presented, restricted to the case of dimension one with Dirac potentials modeling the nuclei in a periodic setting. The PAW method is widely used in electronic ab initio calculations, in conjunction with pseudopotentials. It consists in replacing the original electronic Hamiltonian H by a pseudo-Hamiltonian H PAW via the PAW transformation acting in balls around each nuclei. Formally, the new eigenvalue problem has the same eigenvalues as H and smoother eigenfunctions. In practice, the pseudo-Hamiltonian H PAW has to be truncated, introducing an error that is rarely analyzed. In this paper, error estimates on the lowest PAW eigenvalue are proved for the one-dimensional periodic Schrödinger operator with double Dirac potentials.

Dates et versions

hal-03915703 , version 1 (29-12-2022)

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Mi-Song Dupuy, Gero Friesecke. Inversion Symmetry of Singular Values and a New Orbital Ordering Method in Tensor Train Approximations for Quantum Chemistry. SIAM Journal on Scientific Computing, 2021, 43 (1), pp.B108-B131. ⟨10.1137/20M1320122⟩. ⟨hal-03915703⟩
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