Hopping barrier for an electron
Conduction by transfer is governed by a
barrier, and a barrier is a static energy
difference — which this solver computes. No time evolution is needed.
Four H atoms in a line. The carrier is an extra electron, seeded as a ghost domain
(Z=1, Z_nuc=0), placed at a succession of positions along the path from site 1 to
site 2. Each position is relaxed to convergence and its energy recorded, tracing the
potential-energy surface the carrier moves on.
Reading it.
barrier ≲ kBT (0.001 Ha at 300 K) → facile hopping, the framework conducts
barrier ⋙ kBT → the carrier is trapped, an insulator
energy flat along the path → the domain is indifferent to which kernel it sits near,
which is delocalisation and the nearest thing to band behaviour a static solver can show
scan not started
Edit SCAN for the positions, sepAU
for the lattice spacing. Results also print to the console as they land.