Density functional theory provides a powerful framework for probing electronic structure in many-body systems. ... This explains the sharp feature around n=1 in the phase diagram in Fig. 3c.

Ab initio calculations of the full-band structure of SiO/sub 2/ are worked out. Both the conduction and valence bands are investigated by means of two different techniques: Hartree-Fock (HF) and ...

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a lower cost scaling than the prevailing Kohn–Sham DFT, which is increasingly desired for contemporary ...