X-Nico

unusual facts about Hartree–Fock method


Hartree–Fock method

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.


Barry Simon

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.

DIIS

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.

Douglas Hartree

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.


see also