notes / periodic systems
Periodic Systems
Notes on periodic electronic structure theory Periodic systems III. Equation of state Jan 2022
Fitting diamond's energy-volume curve to the Birch-Murnaghan form, and what the quality of the HF reference does to MP2.
Periodic systems II. The thermodynamic limit Jan 2022
Supercells and k-point sampling are the same limit approached two ways. Extrapolating diamond to infinite size, and why the Ewald correction matters.
Periodic systems I. Density fitting Jan 2022
The four-index integral is too expensive for crystals. Density fitting, its four flavors in PySCF, and a first benchmark on diamond.