Density-functional-theory calculations of matter in strong magnetic fields. I. Atoms and molecules

Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms.

Calculations for Atoms and Diatomic Molecules in Strong Magnetic and Static Electric Fields

Fully numerical mesh solutions of 2D quantum equations of Schrödinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and molecules in strong external fields where neither the external field nor the internal interactions can be considered as a perturbation. The applications of th...

Energies of Organic Molecules and Atoms in Density Functional Theory

In the assessment of density functional approximations for the exchangecorrelation energy, great weight is usually given to the accuracy of molecular atomization energies, or the enthalpies of formation constructed from calculated atomization energies. Here we show that a recent non-empirical functional, the meta-generalized gradient approximation of Tao, Perdew, Staroverov, and Scuseria, achie...

Comparative studies of density-functional approximations for light atoms in strong magnetic fields

For a wide range of magnetic fields, 0 B 2000 a.u., we present a systematic comparative study of the performance of different types of density-functional approximations in light atoms (2 Z 6). Local, generalized-gradient approximation (GGA; semilocal), and meta-GGA ground-state exchange-correlation (xc) functionals are compared on an equal footing with exact-exchange, Hartree-Fock (HF), and cur...

Multidimensional Mesh Approaches to Calculations of Atoms and Diatomic Molecules in Strong Electric Fields

Fully numerical mesh solutions of 2D and 3D quantum equations of Schrödinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and molecules in strong external fields where neither the external field nor the internal interactions can be considered as a perturbation. In the framewor...