Analyticity of the density of electronic wavefunctions
Singular perturbations in context of PDEs (35B25) Schrödinger operator, Schrödinger equation (35J10) General topics in linear spectral theory for PDEs (35P05) PDEs in connection with quantum mechanics (35Q40) Applications of operator theory in the physical sciences (47N50) Selfadjoint operator theory in quantum theory, including spectral analysis (81Q10) Molecular physics (81V55)
We consider an \(N\)-electron molecule with \(L\) fixed nuclei. The non-relativistic Hamiltonian of the molecule is given by \[ H=-\Delta+V(x), \] where \[ \Delta=\sum_{j=1}^N\Delta_j, \] \[ V(x)=\sum_{j=1}^N\left(-\sum_{l=1}^L\frac{Z_l}{| x_j-R_l| }\right)+\sum_{1\leq i<j\leq N}\frac1{| x_i-x_j| }+\sum_{1\leq l<k\leq L}\frac{Z_lZ_k}{| R_l-R_k| }, \] is Coulomb potential, \(\Delta_j\) is \(3\)-dimensional Laplacian, \((R_1,\dots,R_L)\in \mathbb R^{3L}\), \(R_l\neq R_k\) for \(k\neq l\), denote the position of the \(L\) nuclei whose positive charges are given by \((Z_1,\dots,Z_L)\). Positions of the \(N\) electrons are denoted by \((x_1,\dots,x_N)\in \mathbb R^{3N}\), where \(x_j\) denotes the position of the \(j\)th electron in \(\mathbb R^3\). The following theorem is the main result of this article. Let \(\psi\in L^2(\mathbb R^{3N})\) satisfy the equation \(H\psi=E\psi\), with \(E\in \mathbb R\). Then \[ \varrho(x)=\int_{\mathbb R^{3N-3}}| \psi(x,x_2\dots,x_N)| ^2\,dx_2\dots dx_N \] is a real analytic function in \(\mathbb R^3\setminus\{R_1,\dots,R_L\}\).
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- A DECOMPOSITION THEOREM FOR WAVE FUNCTIONS IN MOLECULAR QUANTUM CHEMISTRY
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- Estimates on derivatives of coulombic wave functions and their electron densities
- Analyticity of the one-particle density matrix
- A discontinuous Galerkin scheme for full-potential electronic structure calculations
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- Analytic structure of solutions to multiconfiguration equations
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- Tosio Kato's work on non-relativistic quantum mechanics. II
- On the analyticity of electronic reduced densities for molecules
- Averaged electron densities of the helium-like atomic systems
- An analytic expression for the electronic correlation term of the kinetic functional
- Numerical analysis of augmented plane wave methods for full-potential electronic structure calculations
- From atoms to crystals: a mathematical journey
- Electron wavefunctions and densities for atoms
- A new proof of the analyticity of the electronic density of molecules
- The diagonal behaviour of the one-particle Coulombic density matrix
- Upper bounds of local electronic densities in molecules
- Boundedness of the fifth derivative for the one-particle coulombic density matrix at the diagonal
- Numerical analysis of multi-patch discontinuous Galerkin isogeometric method for full-potential electronic structure calculations
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- Error estimates for Hermite and even-tempered Gaussian approximations in quantum chemistry
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