NIST logo

Condensed Matter Physics Data

Atomic Model Data for Electronic Structure Calculations

Svetlana Kotochigova, Zachary Levine, Eric Shirley, Mark Stiles, and Charles Clark
This database consists of evaluated data for use in total-energy calculations of electronic structure by density-functional theory. It contains total energies and orbital energy eigenvalues for all atoms from hydrogen to uranium, with micro-Hartree uncertainty in the total energy; as computed in the local-density approximation (LDA), the local-spin-density approximation (LSD), the relativistic local-density approximation (RLDA), and scalar-relativistic local-density approximation (ScRLDA).

Bookmark and Share

stock photo render of molecule isolated in white background 25904125
© suravid/2010


General Information:
301-975-4200 Telephone
301-975-3038 Facsimile

100 Bureau Drive, M/S 8400
Gaithersburg, MD 20899-8400