Valence and Atomic Number

Number Theory and Atomic Densities

Calculation of atomic number states

We analyse the conditions for producing atomic number states in a one-dimensional optical box using the Bethe ansatz method. This approach provides a general framework, enabling the study of number state production over a wide range of realistic experimental parameters. (Some figures in this article are in colour only in the electronic version)

Racah materials: role of atomic multiplets in intermediate valence systems

We address the long-standing mystery of the nonmagnetic insulating state of the intermediate valence compound SmB6. Within a combination of the local density approximation (LDA) and an exact diagonalization (ED) of an effective discrete Anderson impurity model, the intermediate valence ground state with the f-shell occupation 〈n4f〉 = 5.6 is found for the Sm atom in SmB6. This ground state is a ...

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals.

We introduce the atomic valence active space (AVAS), a simple and well-defined automated technique for constructing active orbital spaces for use in multiconfiguration and multireference (MR) electronic structure calculations. Concretely, the technique constructs active molecular orbitals capable of describing all relevant electronic configurations emerging from a targeted set of atomic valence...

Evidence for atomic processes in molecular valence double ionization.