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Fully numerical electronic structure calculations on diatomic molecules in weak to strong magnetic fields
Susi Lehtola, Maria Dimitrova, Dage Sundholm
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified ve…
An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
Susi Lehtola
Electronic structure calculations, such as in the Hartree-Fock or Kohn-Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the ini…
Fully numerical Hartree-Fock and density functional calculations. II. Diatomic molecules
Susi Lehtola
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $χ_{nlm}(μ,ν,ϕ)=B…
Fully numerical Hartree-Fock and density functional calculations. I. Atoms
Susi Lehtola
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs,…