相关论文: On the regularity of the density of electronic wav…

We prove that the electron densities of electronic eigenfunctions of atoms and molecules are smooth away from the nuclei.

We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in ${\mathbb R}^3$ away from the nuclei.

We consider a pseudorelativistic model of atoms and molecules, where the kinetic energy of the electrons is given by $\sqrt{p^2+m^2}-m$. In this model the eigenfunctions are generally not even bounded, however, we prove that the…

We give a new, short proof of the regularity away from the nuclei of the electronic density of a molecule obtained in [1,2]. The new argument is based on the regularity properties of the Coulomb interactions underlined in [3,4] and on…

With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$…

The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities…

Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…

The strong Scott conjecture about the electron density at a distance 1/Z from an atomic nucleus of charge $Z$ and its generalization for molecules are proved. The density, suitably scaled, converges to an explicit limiting density as $Z \to…

We investigate regularity properties of molecular one-electron densities rho near the nuclei. In particular we derive a representation rho(x)=mu(x)*(e^F(x)) with an explicit function F, only depending on the nuclear charges and the…

We derive an upper estimate for electronic density $\rho_\Psi (x)$ in heavy atoms and molecules. While not sharp, on the distances $\gtrsim Z^{-1}$ from the nuclei it is still better than the known estimate $CZ^3$ ($Z$ is the total charge…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

We consider an atom interacting with the quantized electromagnetic field in the standard model of non-relativistic QED. The nucleus is supposed to be fixed. We prove smoothness of the resolvent and local decay of the photon dynamics for…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

We analyze through the expectation value of the energy density the spatial nonlocality of single photons emitted by the spontaneous decay of a Hydrogen atom. By using a minimal coupling between the quantized electromagnetic field and the…

Consider a bound state (an eigenfunction) $\psi$ of an atom with $N$ electrons. We study the spectra of the one-particle density matrix $\gamma$ and of the one-particle kinetic energy density matrix $\tau$ associated with $\psi$. The paper…

We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions, fixed nuclei, and N electrons (N>1). Near appropriate electronic collisions, we prove that the (N-1)-particle electronic…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…

We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…

We investigate properties of the spherically averaged atomic one-electron density rho~(r). For a rho~ which stems from a physical ground state we prove that rho~ > 0. We also give exponentially decreasing lower bounds to rho~ in the case…