Following his doctoral studies, Simon took professorship at Princeton for many years, often working with colleague Elliott H. Lieb on the Thomas-Fermi Theory and Hartree-Fock Theory of atoms in addition to phase transitions and mentoring many of the same students as Lieb.
Hartree |
DIIS was developed by Peter Pulay in the field of computational quantum chemistry with the intent to accelerate and stabilize the convergence of the Hartree–Fock self-consistent field method.
In the summer of 1946 Hartree made his second trip to ENIAC as an evaluation of its applicability to a broad range of science, when he became the first civilian to program it.
The first is a sum of kinetic energy operators for each electron, the internuclear repulsion energy, and a sum of nuclear-electronic Coulombic attraction terms.