A mathematically rigorous formulation of the pseudopotential method (Q2481837)
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English | A mathematically rigorous formulation of the pseudopotential method |
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A mathematically rigorous formulation of the pseudopotential method (English)
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15 April 2008
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Pseudopotentials for quantum mechanical treatments of hard core interaction are well known [e.g. \textit{K. Huang}, Statistical Mechanics, 2nd ed. New York, NY: Wiley (1987; Zbl 1041.82500); \textit{K. Huang} and \textit{C. N. Yang}, Phys. Rev., II. Ser. 105, 767--775 (1957; Zbl 0077.20905)]. The free Schrödinger dynamics with Dirichlet boundary condition \(\psi = 0\) at the surface of the core is replaced by a Schrödinger problem with a potential, the so called pseudopotential, which delivers rhe correct eingenvalues and eigenfunctions correct outside the core. Up to know the derivations of the pseudopotential had gaps in mathematical rigor. The authors give a mathematical rigorous derivation. As a side result the selfadjointness of of the pseudopotential is obtained. As an illustration the problem of the spherically symmetric hard core of radius \(a\) is treated.
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atoms
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hard core interaction
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statistical mechanics
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polar coordinates
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spherical harmonics expansion
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