On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives (Q704789)
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English | On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives |
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On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives (English)
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19 January 2005
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The author studies the eigenfunctions \(u(x)= \psi(x,\sigma)\); \(x\in \mathbb R^3)^N\), \(\sigma\in \{-1/2,1/2\}^N\) (spin) of the Hamilton operator \[ H=- \sum_{i=1\sim N}\Delta_i/2- \sum_{i=1\sim N}\sum_{\nu= 1\sim K}Z_\nu/|x_i- a_\nu|+ \sum_{i,j= 1\sim N,i\neq j}(1/2)/|x_i- x_j|, \] under the condition \[ \psi(Px, P\sigma)= \text{sign}(P)\psi(x, \sigma),\quad P\sigma= \sigma. \] Let \(\emptyset\neq I\subseteq \{1,2,\dots, N\}\), \(P\) an exchange of two indices in \(I\), and \(D_I(\subset D((\mathbb R^3)^N))\) be the space of antisymmetric functions under \(\forall P\) in \(I\). Let \(I^*\) be the set of the mappings \(\alpha: I\to \{1,2,3\}\), \(L_\alpha= \prod_{i\in I}\partial/\partial x_{i,\alpha(i)}\), \(\alpha\in I^*\), and \[ \| u\|_{I,s}= \Biggl(\| u\|^2_s+ \sum_{\alpha\in I^*}\| L_\alpha u\|^2_s\Biggr)^{1/2}, \] \(s=-1\), \(0\), or \(1\). The completion of \(D_I\) under \(\|\cdot\|_{I,s}\) (in \(H^s\)) is denoted as \(X_I^s\) \((H_I^s)\). Result: (1) Let \(\chi= v+(-1)^{|I|}\prod_{i\in I}\Delta_i v\). If \(\mu> \mu_0(N)\), the solution \(u\in H^1_I\) of the equation \(((H+ \mu I) u,\chi)= (f,\chi)\), \(\chi\in H^1_I\) is contained in \(X^1_I\) for all \(f\in X^{-1}_I\), \(\| u\|_{I,1}\leq 4\| f\|_{I,-1}\). That is, \(\partial(L_\alpha u)/\partial x_{i,j}\in L^2\) (\(i= 1,2,\dots, N\), \(j= 1,2,3\)) for \(\forall\alpha\in I^*\) (regularity). (2) Let \((P_k u)(x)= (2\pi)^{-3N/2} \int \chi_k(\omega)(Fu)(\omega)\exp(i\omega\cdot x)\,d\omega\), \(\chi_k(\omega)= 1\), if \(\prod_{i= 1\sim N}|\omega_i|< 2^k\); \(=0\), otherwise. The error estimate \(\| u- P_k u\|_1\leq 2^{-k/2}|||u|||_1\) is given.
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Coulomb interaction
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quantum chemistry
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regularity
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wavefunctions
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derivatives
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approximation methods
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